chempirical

Chebulic acid

C14H12O11CAS 23725-05-5356.24 g/mol

Open in Covalent MOL file
OOHOOHOHOHOHOOOOH
Carboxylic acidEsterLactonePhenol

Properties

Molecular formula
C14H12O11
Molar mass
356.24 g/mol
Exact mass
356.0380 Da
logP
-0.31Crippen estimate
Polar surface area
198.9 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
5
Stereocentres
S, S, Sin 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
23725-05-5
SMILES
O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O
InChIKey
COZMWVAACFYLBI-XJEVXTIOSA-N
InChI
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Butanedioic acid, [(3S,4S)-3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]-, (2S)-
  • 4-Isochromansuccinic acid, 3-carboxy-5,6,7-trihydroxy-1-oxo-
  • Butanedioic acid, (3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-, [3S-[3α,4β(R*)]]-
  • (2S)-[(3S,4S)-3-Carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]butanedioic acid
  • (-)-Chebulic acid

Work with Chebulic 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

Chebulinic acid18942-26-240 % similar Chebulagic acid23094-71-540 % similar 1,2,3,4-Butanetetracarboxylic acid1703-58-838 % similar Corilagin23094-69-135 % similar Isocitric acid lactone4702-32-335 % similar 1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid4743-58-234 % similar Brevifolincarboxylicacid18490-95-434 % similar Salvianolic acid D142998-47-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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