4-Caffeoylquinic acid
Properties
- Molecular formula
- C16H18O9
- Molar mass
- 354.31 g/mol
- Exact mass
- 354.0951 Da
- logP
- -0.65Crippen estimate
- Polar surface area
- 164.8 Ų
- H-bond donors / acceptors
- 6 / 8
- Rotatable bonds
- 4
- 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
905-99-7SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OInChIKey
GYFFKZTYYAFCTR-NCZKRNLISA-NInChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxy-, (1α,3R,4α,5R)-
- Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, [1R-(1α,3α,4α,5β)]-
- Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester
- Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1α,3R,4α,5R)-
- (1α,3R,4α,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid
- 4-O-Caffeoylquinic acid
- Quinic acid 4-O-caffeate
- Cryptochlorogenic acid
Work with 4-Caffeoylquinic acid
Similar compounds
3,4-Dicaffeoylquinic acid14534-61-390 % similar
4,5-Dicaffeoylquinic acid57378-72-090 % similar
3,5-Dicaffeoylquinic acid2450-53-578 % similar
1,4-Dicaffeoylquinic acid1182-34-976 % similar
1,3-Dicaffeoylquinic acid19870-46-363 % similar
Cynarin30964-13-763 % similar
Chicoric acid6537-80-056 % similar
(-)-Chicoric acid70831-56-056 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds