4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-2-cyclohexen-1-one - CAS 196193-23-4

Catalog:	BB067017
Product Name:	4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-2-cyclohexen-1-one
CAS:	196193-23-4
Synonyms:	4-[(1R)-1,5-Dimethyl-4-hexenyl]-2-cyclohexen-1-one; [4(R)]-4-(1,5-Dimethyl-4-hexenyl)-2-cyclohexen-1-one

Technical Data

IUPAC Name:	4-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
Description:	4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-2-cyclohexen-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:	206.32
Molecular Formula:	C14H22O
Canonical SMILES:	CC(CCC=C(C)C)C1CCC(=O)C=C1
InChI:	InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3/t12-,13?/m1/s1
InChI Key:	CIIUTVUZULBJKL-PZORYLMUSA-N
Solubility:	DCM, Ethyl Acetate
Appearance:	Orange Oil

Complexity:	269
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	206.167065321
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.167065321
Rotatable Bond Count:	4
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4