Npc47993
Basic information
- CAS
36413-60-2- Standard SMILES
O=C(O)C1(O)C[C@H](O)C(O)[C@@H](O)C1- InChIKey
AAWZDTNXLSGCEK-ZHQZDSKASA-N- Molecular formula
- C7H12O6
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.0633881
Overview
(+)-quinic acid is the (+)-enantiomer of quinic acid. It is an enantiomer of a (-)-quinic acid.
Names & identifiers
- Preferred name
- Npc47993
- IUPAC
- trans-(3S,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
- English name
- 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
- Molecular formula
- C7H12O6
- Molecular weight
- 192.17
Names & synonyms
RefChem:1093195Npc47993(+)-quinic acid36413-60-2(3S,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acidCHEMBL444501CHEBI:361241D-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid(1R,3S,4R,5S)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acidNSC 1115EINECS 253-023-5AI3-63020
Show more names
Hexahydro-1,3,4,5-tetrahydroxybenzoic acidCyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1α,3R,4α,5R)-rel-Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha.,3R,4.alpha.,5R)-rel-
Prestwick3_001103BSPBio_001206MLS002154154BPBio1_001328SCHEMBL29815341SCHEMBL30426234DTXSID701337780HMS2098M08
Database identifiers
- CAS
36413-60-2- PubChem CID
- 37439
- DTXSID
DTXSID701337780- ChEMBL
CHEMBL444501- ChEBI
CHEBI:36124- Nikkaji
- J3.720.295I
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Boiling point
- 438.4 · 438.4±45.0 °C(Predicted)
- Density
- 1.828 · 1.828±0.06 g/cm3(Predicted)
- pka
- 4.27 · 4.27±0.50(Predicted)
- Cosmetics Ingredients Functions
- BUFFERING
- LogP
- -2.023 · -2.023 (est)
Chemistry & industry
Additional notes
DefinitionChEBI: (+)-quinic acid is the (+)-enantiomer of quinic acid. It is an enantiomer of a (-)-quinic acid.
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