1-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
1241-87-8SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C1InChIKey
GWTUHAXUUFROTF-NCZKRNLISA-NInChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16+/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1α,3R,4α,5R)-
- Cinnamic acid, 3,4-dihydroxy-, (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester
- Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-, (1α,3R,4α,5R)-
- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate)
- (1α,3R,4α,5R)-1-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxycyclohexanecarboxylic acid
- 1-O-Caffeoylquinic acid
Work with 1-Caffeoylquinic acid
Similar compounds
1,3-Dicaffeoylquinic acid19870-46-387 % similar
Cynarin30964-13-787 % similar
1,4-Dicaffeoylquinic acid1182-34-983 % similar
3,5-Dicaffeoylquinic acid2450-53-563 % similar
3,4-Dicaffeoylquinic acid14534-61-360 % similar
4,5-Dicaffeoylquinic acid57378-72-060 % similar
Chicoric acid6537-80-053 % similar
(-)-Chicoric acid70831-56-053 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds