Caftaric acid

C₁₃H₁₂O₉CAS 67879-58-7312.23 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Ester Phenol

Properties

Molecular formula: C₁₃H₁₂O₉
Molar mass: 312.23 g/mol
Exact mass: 312.0481 Da
Melting point: 123–125 °C
logP: -0.45Crippen estimate
Polar surface area: 161.6 Å²
H-bond donors / acceptors: 5 / 7
Rotatable bonds: 6
Stereocentres: R, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

67879-58-7

SMILES

O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O

InChIKey

SWGKAHCIOQPKFW-JTNORFRNSA-N

InChI

InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1

Weigh it out

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

Names and synonyms

5 names

Butanedioic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxy-, (2R,3R)-
Butanedioic acid, 2-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, [R-[R*,R*-(E)]]-
Butanedioic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, (2R,3R)-
(2R,3R)-2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxybutanedioic acid
trans-Caftaric acid

Work with Caftaric 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

Chicoric acid6537-80-085 % similar (-)-Chicoric acid70831-56-085 % similar Rosmarinic acid20283-92-565 % similar α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid537-15-565 % similar 3,5-Dicaffeoylquinic acid2450-53-557 % similar Methyl caffeate3843-74-157 % similar 4-Caffeoylquinic acid905-99-754 % similar 1,4-Dicaffeoylquinic acid1182-34-953 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia