Secophenol - CAS 2394-69-6

Catalog:	BB057832
Product Name:	Secophenol
CAS:	2394-69-6
Synonyms:	(3aS,4S,7aS)-Hexahydro-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1H-indene-1,5(4H)-dione; [3aS-(3aα,4α,7aβ)]-Hexahydro-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-

Technical Data

IUPAC Name:	(3aS,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
Description:	Secophenol, can be used for the synthesis of Cortistatins, which are the most potent congener, found to inhibit the proliferation of human umbilical vein endothelial cells with extreme selectivity among the cell lines.
Molecular Weight:	300.39
Molecular Formula:	C19H24O3
Canonical SMILES:	CC1=C(C=C(C=C1)O)CCC2C3CCC(=O)C3(CCC2=O)C
InChI:	InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1
InChI Key:	ZWXONJFCJAGEBA-RRSHCKCTSA-N
References:	Yamashita, Sh., et al. Org. Lett., 10 (2008); Aoki, S., et al. J. Am. Chem. Soc., 128, 3148 (2006).

Complexity:	458
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	300.17254462
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	300.17254462
Rotatable Bond Count:	3
Topological Polar Surface Area:	54.4Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9