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Scopoletin acetate , CAS No.56795-51-8
Basic Description
Synonyms
Scopoletin acetate | 56795-51-8 | 6-Methoxy-2-oxo-2H-chromen-7-yl acetate | 7-Acetoxy-6-methoxycoumarin | (6-methoxy-2-oxochromen-7-yl) acetate | Scopoletinacetate | Scopoletin, O-acetyl- | CHEBI:174194 | HYCLWDHZALFLJV-UHFFFAOYSA-N | DTXSID001254533 | HY-N1254 | AKOS022184761
Biochemical and Physiological Mechanisms
Scopoletin acetate is a coumarin isolated from the herbs of Atropa belladonna L.
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
Scopoletin acetate is a coumarin isolated from the herbs of Atropa belladonna L.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Coumarins and derivatives
Alternative Parents
1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(6-methoxy-2-oxochromen-7-yl) acetate
INCHI
InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3
InChIKey
HYCLWDHZALFLJV-UHFFFAOYSA-N
Smiles
CC(=O)OC1=C(C=C2C=CC(=O)OC2=C1)OC
Isomeric SMILES
CC(=O)OC1=C(C=C2C=CC(=O)OC2=C1)OC
PubChem CID
9991610
Molecular Weight
234.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
234.200 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
234.053 Da
Monoisotopic Mass
234.053 Da
Topological Polar Surface Area
61.800 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
349.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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