3,4-O-Dicaffeoylquinicacidmethylester

Catalog Number	ACM114637831
CAS Number	114637-83-1
Structure
Synonyms	3,4-Di-O-caffeoylquinic methyl ester
Molecular Weight	530.5
InChI	InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
InChI Key	PKJBSZTYNDRXEQ-VOHNXBSUSA-N
Complexity	903
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Exact Mass	530.14242626
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	6
Isomeric SMILES	COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
Monoisotopic Mass	530.14242626
Rotatable Bond Count	10
Topological Polar Surface Area	200 Ų

Custom Q&A

What is the systematic name of 3,4-O-Dicaffeoylquinicacidmethylester?

The systematic name of 3,4-O-Dicaffeoylquinicacidmethylester is Cyclohexanecarboxylicacid,3,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-,methyl ester, (1S,3R,4R,5R)-.

What are the synonyms for 3,4-O-Dicaffeoylquinicacidmethylester?

The synonyms for 3,4-O-Dicaffeoylquinicacidmethylester are 3,4-Di-O-caffeoylquinic methyl ester, 3,4-Di-O-caffeoylquinic acid methyl ester, and 3,4-O-Dicaffeoylquinicacidmethylester.

What is the molecular formula of 3,4-O-Dicaffeoylquinicacidmethylester?

The molecular formula of 3,4-O-Dicaffeoylquinicacidmethylester is C26H26O12.

What is the molecular weight of 3,4-O-Dicaffeoylquinicacidmethylester?

The molecular weight of 3,4-O-Dicaffeoylquinicacidmethylester is 530.48.

What is the melting point of 3,4-O-Dicaffeoylquinicacidmethylester?

The melting point of 3,4-O-Dicaffeoylquinicacidmethylester is 132-134 °C.

What is the predicted boiling point of 3,4-O-Dicaffeoylquinicacidmethylester?

The predicted boiling point of 3,4-O-Dicaffeoylquinicacidmethylester is 740.7±60.0 °C.

What is the predicted density of 3,4-O-Dicaffeoylquinicacidmethylester?

The predicted density of 3,4-O-Dicaffeoylquinicacidmethylester is 1.56±0.1 g/cm3.

What is the predicted pKa value of 3,4-O-Dicaffeoylquinicacidmethylester?

The predicted pKa value of 3,4-O-Dicaffeoylquinicacidmethylester is 9.32±0.10.

What is the structure of 3,4-O-Dicaffeoylquinicacidmethylester?

3,4-O-Dicaffeoylquinicacidmethylester has a cyclohexane ring with multiple hydroxyl and caffeoyl groups attached to it.

What are some potential applications of 3,4-O-Dicaffeoylquinicacidmethylester?

3,4-O-Dicaffeoylquinicacidmethylester may have potential applications in pharmaceuticals, cosmetics, and other industries due to its unique structure and properties.

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