Vanilmandelic acid, (-)-
Basic information
- CAS
41093-71-4- Standard SMILES
COc1cc([C@@H](O)C(=O)O)ccc1O- InChIKey
CGQCWMIAEPEHNQ-MRVPVSSYSA-N- Molecular formula
- C9H10O5
- Average molar mass
- 198.17 g/mol
- Monoisotopic mass
- 198.05282342
Names & identifiers
- Preferred name
- Vanilmandelic acid, (-)-
- IUPAC
- (2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Names & synonyms
(-)-Vanilmandelic acidD-Vanillylmandelic acidVanilmandelic acid, D-D(-)vanillylmandelic acidVanilmandelic acid, (-)-Vanilmandelic acid, D-(-)-Vanilmandelic acid D-form [MI](R)-4-Hydroxy-3-methoxymandelic acidUNII-M19V3799SB(-)-4-Hydroxy-3-methoxymandelic acidD-(-)-4-Hydroxy-3-methoxymandelic acidM19V3799SB
Show more names
41093-71-4Benzeneacetic acid,alpha,4-dihydroxy-3-methoxy-, (R)-Benzeneacetic acid,alpha,4-dihydroxy-3-methoxy-, (alphaR)-BENZENEACETIC ACID,.ALPHA.,4-DIHYDROXY-3-METHOXY-, (R)-BENZENEACETIC ACID,.ALPHA.,4-DIHYDROXY-3-METHOXY-, (.ALPHA.R)-RefChem:203434VANILMANDELIC ACID D-FORM(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Database identifiers
- CAS
41093-71-4- PubChem CID
- 736173
- ChEMBL
CHEMBL2074737- UNII
- M19V3799SB
- Nikkaji
- J74.181G
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
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Compound notes
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