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Basic Description
| Specifications & Purity | ≥98% |
|---|---|
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic oxygen compounds
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Class
Organooxygen compounds
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Subclass
Alcohols and polyols
- Level5 Cyclic alcohols and derivatives
- Level6 Cyclitols and derivatives
- Level7 Quinic acids and derivatives
- Level6 Cyclitols and derivatives
- Level5 Cyclic alcohols and derivatives
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Subclass
Alcohols and polyols
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Class
Organooxygen compounds
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Superclass
Organic oxygen compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Cyclic alcohols and derivatives - Cyclitols and derivatives |
| Direct Parent | Quinic acids and derivatives |
| Alternative Parents | Coumaric acids and derivatives Cinnamic acid esters Methoxyphenols Styrenes Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Cyclohexanols Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Tertiary alcohols Enoate esters Polyols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Quinic acid - Cinnamic acid ester - Hydroxycinnamic acid or derivatives - Coumaric acid or derivatives - Cinnamic acid or derivatives - Methoxyphenol - Phenoxy compound - Methoxybenzene - Styrene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Cyclohexanol - Alkyl aryl ether - Fatty acyl - Benzenoid - Hydroxy acid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Alpha-hydroxy acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Polyol - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. |
| External Descriptors | Not available |
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Names and Identifiers
| IUPAC Name | (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
|---|---|
| INCHI | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1 |
| InChIKey | VTMFDSJJVNQXLT-XQCMRRNBSA-N |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O |
| Isomeric SMILES | COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O |
| PubChem CID | 10177048 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 368.300 g/mol |
|---|---|
| XLogP3 | -0.100 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Exact Mass | 368.111 Da |
| Monoisotopic Mass | 368.111 Da |
| Topological Polar Surface Area | 154.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 534.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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