Ivain Iii

[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aS,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate

Also Known As: Ivain Iii|Caryoptinol, 15-ethoxy-14,15-dihydro-2-hydroxy-, 3-(2-methylpropanoate), (2beta,3beta)-|(1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5-[(3aS,6aR)-5-ethoxyhexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate|[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aS,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate|8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5-(5-ethoxyhexahydrofuro[2,3-b]furan-2-yl)-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate|Propanoic acid, 2-methyl-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S,3aS,6aR)-5-ethoxyhexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester|Propanoic acid, 2-methyl-, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(5-ethoxyhexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (1R-(1alpha,2beta,3beta,4abeta,5beta(2S*,3aS*,6aR*),6alpha,8alpha,8aalpha))-(partial)-

Molecular Formula	C30H46O11
Molecular Weight	582.304 g/mol
LogP	2.9
Topological Polar Surface Area	139.0 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	11
Rotatable Bonds	11
Exact Mass	582.304
Monoisotopic Mass	582.304
Heavy Atoms	41
Complexity	1030.0

Chemical Identifiers

CAS Number	79495-89-9
SMILES	CCOC1C[C@@H]2CC(O[C@@H]2O1)[C@]3([C@@H](C[C@@H]([C@@]4([C@@H]3C[C@@H]([C@@H]([C@]45CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C)C)C
InChIKey	NEMGZSJMBWCSHO-COKRFBQZSA-N