Coumarins and derivatives

Description:

Polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Ancestors:

Organic compounds ⮕ Phenylpropanoids and polyketides ⮕ Coumarins and derivatives

Methyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate
- ≥98%
Cas Number: 86788-49-0 Compound CID: 5416969

Formula: C₁₁H₈O₅ Molecular Weight: 220.18

IUPAC Name: methyl 7-hydroxy-2-oxochromene-3-carboxylate

SMILES: COC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O

InChIKey: UDRWUSXZHQTTEN-UHFFFAOYSA-N

InChI: InChI=1S/C11H8O5/c1-15-10(13)8-4-6-2-3-7(12)5-9(6)16-11(8)14/h2-5,12H,1H3
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Hydrangetin
- ≥98%
Cas Number: 485-90-5 Compound CID: 5316302

IUPAC Name: 7-hydroxy-8-methoxychromen-2-one

SMILES: COC1=C(C=CC2=C1OC(=O)C=C2)O

InChIKey: HAQWEMHXSIRYBE-UHFFFAOYSA-N

InChI: InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3
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Demethoxycapillarisin
- ≥97%
Cas Number: 61854-36-2 Compound CID: 5316511

IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenoxy)chromen-4-one

SMILES: C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O

InChIKey: UBSCDKPKWHYZNX-UHFFFAOYSA-N

InChI: InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H
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Capillarisin
- ≥98%
Cas Number: 56365-38-9 Compound CID: 5281342

Formula: C₁₆H₁₂O₇ Molecular Weight: 316.26

IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-one

SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O

InChIKey: NTKNGUAZSFAKEE-UHFFFAOYSA-N

InChI: InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3
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7-demethylsuberosin
- ≥98%
- Originating from Korean Angelica sinensis and Dai medicine Sanya Ku
Cas Number: 21422-04-8 Compound CID: 5316525

Formula: C₁₄H₁₄O₃ Molecular Weight: 230.26

IUPAC Name: 7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one

SMILES: CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C

InChIKey: FIDUIAPDSKSUGO-UHFFFAOYSA-N

InChI: InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
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7-bromo-2H-1benzopyran-2-one
- ≥98%
Cas Number: 19063-56-0 Compound CID: 14216093

Formula: C₉H₅BrO₂ Molecular Weight: 225.04

IUPAC Name: 7-bromochromen-2-one

SMILES: C1=CC(=CC2=C1C=CC(=O)O2)Br

InChIKey: PFJPBLFPJISXMF-UHFFFAOYSA-N

InChI: InChI=1S/C9H5BrO2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5H
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6-Acetyl-7-hydroxy-4-methyl-2H-chromen-2-one
- ≥95%
Cas Number: 16555-98-9 Compound CID: 5977496

Formula: C₁₂H₁₀O₄ Molecular Weight: 218.21

IUPAC Name: 6-acetyl-7-hydroxy-4-methylchromen-2-one

SMILES: CC1=CC(=O)OC2=CC(=C(C=C12)C(=O)C)O

InChIKey: AYAFDQIOLUUJHW-UHFFFAOYSA-N

InChI: InChI=1S/C12H10O4/c1-6-3-12(15)16-11-5-10(14)9(7(2)13)4-8(6)11/h3-5,14H,1-2H3
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4-Hydroxy-6-methoxy-2H-chromen-2-one
- ≥95%
Cas Number: 13252-84-1 Compound CID: 54676530

Formula: C₁₀H₈O₄ Molecular Weight: 192.17

IUPAC Name: 4-hydroxy-6-methoxychromen-2-one

SMILES: COC1=CC2=C(C=C1)OC(=O)C=C2O

InChIKey: KFXXRRQBVLINPH-UHFFFAOYSA-N

InChI: InChI=1S/C10H8O4/c1-13-6-2-3-9-7(4-6)8(11)5-10(12)14-9/h2-5,11H,1H3
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4-Hydroxy-6，7-dimethylcoumarin
- ≥95%
Cas Number: 55004-77-8 Compound CID: 54682088

Formula: C₁₁H₁₀O₃ Molecular Weight: 190.2

IUPAC Name: 4-hydroxy-6,7-dimethylchromen-2-one

SMILES: CC1=CC2=C(C=C1C)OC(=O)C=C2O

InChIKey: AYHZQBMBPNZPEY-UHFFFAOYSA-N

InChI: InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3
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3-Acetyl-4-hydroxy-2H-chromen-2-one
- ≥95%
Cas Number: 2555-37-5 Compound CID: 54677403

Formula: C₁₁H₈O₄ Molecular Weight: 204.18

IUPAC Name: 3-acetyl-4-hydroxychromen-2-one

SMILES: CC(=O)C1=C(C2=CC=CC=C2OC1=O)O

InChIKey: UTZHUXAPJIBIBQ-UHFFFAOYSA-N

InChI: InChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3
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2-((3,4-Dimethyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid
- ≥97%
Cas Number: 35679-93-7 Compound CID: 2888241

IUPAC Name: 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetic acid

SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)O)C

InChIKey: JMGNOTZDXBJUJC-UHFFFAOYSA-N

InChI: InChI=1S/C13H12O5/c1-7-8(2)13(16)18-11-5-9(3-4-10(7)11)17-6-12(14)15/h3-5H,6H2,1-2H3,(H,14,15)
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1，1，1，3，3，3-Hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]benzoate
Cas Number: 867257-26-9 Compound CID: 54718618

Formula: C₂₁H₁₄F₆O₅ Molecular Weight: 460.3

IUPAC Name: (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

SMILES: CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O

InChIKey: QFLNTQDOVCLQKW-UHFFFAOYSA-N

InChI: InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3

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