3-Deoxycaryoptinol
[(4R,4aR,5S,7R,8S,8aR)-8-[(5S)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
Also Known As: Clerodin|3-Deoxycaryoptinol|Caryoptinol, 3-deoxy-|KST-1A5036|[(4R,4aR,5S,7R,8S,8aR)-8-[(5S)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate|{(1r,4ar,5s,6r,8s,8ar)-8-(acetyloxy)-5,6-dimethyl-5-[(2s)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8ah-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate|((1S,2S,5S,4R,13R)-5-(3a,6a-Dihydro-2H,3H,3aH,6aH-furano[3,2-d]oxolan-2-yl)-2-acetyloxy-4,5-dimethylspiro[bicyclo[4.4.0]decane-10,3'-oxirane]yl)methyl acetate|[(1S,2R,4S,4aR,5R,8aR)-1-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-4-acetoxy-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-4a-yl]methyl acetate|[(1S,2R,4S,4aR,5R,8aR)-1-[(5S)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-4-acetoxy-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-4a-yl]methyl acetate
| Molecular Formula | C24H34O7 |
|---|---|
| Molecular Weight | 434.23044 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 83.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 434.23044 |
| Monoisotopic Mass | 434.23044 |
| Heavy Atoms | 31 |
| Complexity | 795.0 |
Chemical Identifiers
| CAS Number | 49643-99-4 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3CC4C=COC4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C |
| InChIKey | CNIWQELMLPUFOS-OPVWAJEHSA-N |
Product Overview
3-Deoxycaryoptinol (CAS 49643-99-4), with molecular formula C24H34O7 and molecular weight 434.23044 g/mol. IUPAC: [(4R,4aR,5S,7R,8S,8aR)-8-[(5S)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.