3,4-Dicaffeoylchina

Compound Structure:

Synonyms:

Isochlorogenic acid C; 4,5-Dicaffeoylquinic acid;4,5-Di-O-caffeoylquinic acid;3,4-Di-O-Caffeoylquinic acid;NSC-649410;(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid

Compound ID:

NMPC-307

PubChem ID:

6474309

Molecular Formula:

C25H24O12

Canonical SMILES:

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

InChIKey:

UFCLZKMFXSILNL-RVXRWRFUSA-N

About the compound:

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	516.4 g/mol
XLogP3-AA	1.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Exact Mass	516.12677620 g/mol
Monoisotopic Mass	516.12677620 g/mol
Topological Polar Surface Area	211Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	887
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Solid
Melting Point	140 °C

Source: PubChem

Source Species:

Landolphia owariensis

Download SDF