(+)-8-Demethylisoambrox - CAS 82079-83-2

Catalog:	BB068564
Product Name:	(+)-8-Demethylisoambrox
CAS:	82079-83-2
Synonyms:	[3aS-(3aα,5aα,9aβ,9bα)]-Dodecahydro-6,6,9a-trimethyl-naphtho[2,1-b]furan

Technical Data

IUPAC Name:	(3aS,5aS,9aS,9bR)-6,6,9a-trimethyl-1,2,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][1]benzofuran
Description:	(+)8-Demethylisoambrox is an analog of Ambroxide ((-)-Ambroxide, A575915) which is one of the most important components of natural Ambergris and is useful for making amber fragrance.
Molecular Weight:	222.37
Molecular Formula:	C15H26O
Canonical SMILES:	CC1(CCCC2(C1CCC3C2CCO3)C)C
InChI:	InChI=1S/C15H26O/c1-14(2)8-4-9-15(3)11-7-10-16-12(11)5-6-13(14)15/h11-13H,4-10H2,1-3H3/t11-,12-,13-,15+/m0/s1
InChI Key:	IPEPBOBQYDJNON-PWNZVWSESA-N
References:	Schaefer, B., et al. Chem. Unserer Zeit, 45, 374 (2011); Lu, J., et al. Xiangliao Xiangjing Huazhuangpin, 1, 23 (2008); Hayase, A., et al. Manufacture of (-)-ambroxan using Squalene-Hopene cyclase. Jpn. Kokai Tokkyo Koho. JP 2009060799 A 20090326. Mar 26, 2009.

Complexity:	283
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	222.198365449
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.198365449
Rotatable Bond Count:	0
Topological Polar Surface Area:	9.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.5