Quinic acid

C7H12O6CAS 77-95-2192.17 g/mol

Open in Covalent MOL file
OHOHOOHOHOH
AlcoholCarboxylic acid

Properties

Molecular formula
C7H12O6
Molar mass
192.17 g/mol
Exact mass
192.0634 Da
Melting point
162.5 °C
logP
-2.32Crippen estimate
Polar surface area
118.2 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
1
Stereocentres
S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
77-95-2
SMILES
O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIKey
AAWZDTNXLSGCEK-WYWMIBKRSA-N
InChI
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1α,3R,4α,5R)-
  • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-
  • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, [1R-(1α,3α,4α,5β)]-
  • (1α,3R,4α,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
  • D-Quinic acid
  • (-)-Quinic acid
  • D-(-)-Quinic acid
  • Quinic acid, (-)-

Work with Quinic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Hydroxy-1-cyclopropanecarboxylic acid17994-25-150 % similar 1-Hydroxy-cyclobutanecarboxylic acid41248-13-947 % similar Chlorogenic acid327-97-945 % similar Neochlorogenic acid906-33-245 % similar Citric acid77-92-944 % similar 4-Caffeoylquinic acid905-99-740 % similar Diammonium citrate3012-65-540 % similar Triammonium citrate3458-72-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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