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Chemical structure of 3-O-Caffeoylquinic acid methyl ester

GC35120

3-O-Caffeoylquinic acid methyl ester

Also known as methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

3-O-Caffeoylquinic acid methyl ester is a chemical constituent of Pyrrosia calvata

ChemicalCAS123483-19-2MW368.34FormulaC17H20O9
CAS number
123483-19-2
Molecular weight
368.34
Formula
C17H20O9
Solubility
DMSO ： 100 mg/mL (271·49 mM; Need ultrasonic)
InChIKey
MZNIJRAPCCELQX-AWOKGZDASA-N
Catalogue number
GC35120
Brand
GLPBIO
Computed properties PubChem CID 6476139 · XLogP -0.1 · TPSA 154 Ų · H-bond donors 5
XLogP
-0.1
TPSA
154 Ų
H-bond donors
5
H-bond acceptors
9
Rotatable bonds
6
Heavy atoms
26

SMILES COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

Computed descriptors from PubChem (CID 6476139), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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