trans-3-O-Caffeoylshikimic Acid - CAS 180981-12-8

Catalog:	BB069206
Product Name:	trans-3-O-Caffeoylshikimic Acid
CAS:	180981-12-8
Synonyms:	[3R-[3α(E),4α,5β]]-3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-1-cyclohexene-1-carboxylic acid (9CI); (3R,4S,5R)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxy-1-cyclohexene-1-carboxylic acid; 3-O-Caffeoylshikimic acid; trans-3-O-Caffeoylshikimate

Technical Data

IUPAC Name:	(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid
Description:	trans-3-O-Caffeoylshikimic Acid can be useful in the study of biological activity and phytochemical composition of Sorbus aucuparia fruits.
Molecular Weight:	336.3
Molecular Formula:	C16H16O8
Canonical SMILES:	C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InChI:	InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1
InChI Key:	MRDAXWGGWWDUKL-VKJPNVGWSA-N

Complexity:	540
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	3
Defined Bond Stereocenter Count:	1
Exact Mass:	336.08451746
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	336.08451746
Rotatable Bond Count:	5
Topological Polar Surface Area:	145Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2