5,6-Dihydro-5,6-dihydroxyretinoic Acid Methyl Ester - CAS 75664-64-1

Catalog:	BB067766
Product Name:	5,6-Dihydro-5,6-dihydroxyretinoic Acid Methyl Ester
CAS:	75664-64-1
Synonyms:	5,6-Dihydroxyretinoic acid methyl ester; 5,6-Dihydro-5,6-dihydroxyretinoic acid methyl ester; methyl (2E,4E,6E,8E)-9-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3,7-dimethylnona-2,4,6,8-tetraenoate; 5,6-Drame; Retinoic acid, 5,6-dihydro-5,6-dihydroxy-, methyl ester; Methyl all-trans-5,6-erythro-5,6-dihydroxy-5,6-dihydroretinoate

Technical Data

IUPAC Name:	methyl (2E,4E,6E,8E)-9-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
Description:	5,6-Dihydro-5,6-dihydroxyretinoic Acid Methyl Ester is an intermediate in the synthesis of Ro 22-5112 (R637180), a retinoid that has been used in a QSAR analysis for the use of retinoids as a carcinogenesis inhibitor.
Molecular Weight:	348.48
Molecular Formula:	C21H32O4
Canonical SMILES:	CC(=CC=CC(=CC(=O)OC)C)C=CC1(C(CCCC1(C)O)(C)C)O
InChI:	InChI=1S/C21H32O4/c1-16(9-7-10-17(2)15-18(22)25-6)11-14-21(24)19(3,4)12-8-13-20(21,5)23/h7,9-11,14-15,23-24H,8,12-13H2,1-6H3/b10-7+,14-11+,16-9+,17-15+
InChI Key:	RZAQIXABEIOMSQ-FEPFPIPXSA-N
Solubility:	DCM, Ethyl Acetate
Appearance:	Yellow Solid
References:	Niculescu-Duvaz, I., et. al. Carcinogenesis, 6, 479 (1985).

Complexity:	609
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	4
Exact Mass:	348.2300595
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	348.2300595
Rotatable Bond Count:	6
Topological Polar Surface Area:	66.8Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3