4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-6-hydroxy-2-cycloehexen-1-one - CAS 915235-16-4

Catalog:	BB067018
Product Name:	4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-6-hydroxy-2-cycloehexen-1-one
CAS:	915235-16-4
Synonyms:	4-[(1R)-1,5-Dimethyl-4-hexenyl]-6-hydroxy-2-cyclohexen-1-one

Technical Data

IUPAC Name:	6-hydroxy-4-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
Description:	4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-6-hydroxy-2-cycloehexen-1-one is an intermediate in the synthesis of Xanthorrhizol (X742050), a natural sesquiterpenoid from the rhizome of Curcuma xanthorrhiza that induces apoptosis and growth arrest in HCT116 human colon cancer cells.
Molecular Weight:	222.32
Molecular Formula:	C14H22O2
Canonical SMILES:	CC(CCC=C(C)C)C1CC(C(=O)C=C1)O
InChI:	InChI=1S/C14H22O2/c1-10(2)5-4-6-11(3)12-7-8-13(15)14(16)9-12/h5,7-8,11-12,14,16H,4,6,9H2,1-3H3/t11-,12?,14?/m1/s1
InChI Key:	NLRKVPMURLQGJL-LKSINWNRSA-N
Solubility:	DCM, Ethyl Acetate
Appearance:	Yellow Oil
References:	Chavan, S. P., et al. J. Org. Chem., 71, 8986 (2006).

Complexity:	298
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	222.16197994
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.16197994
Rotatable Bond Count:	4
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4