chempirical

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. Search the SDS library

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

Weigh it out

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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