(3aR,5R,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 188366
• Molecular Formular: C22H35NO3
• Molecular Mass: 361.5182
• Monoisotopic Mass: 361.26169399
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CC(CCC1)(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC(C1)(C)C)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C22H35NO3/c1-20(2)6-5-9-23(13-20)12-16-15-10-18-21(3,11-17(15)26-19(16)24)7-4-8-22(18)14-25-22/h15-18H,4-14H2,1-3H3/t15-,16?,17-,18?,21-,22+/m1/s1
• InChIKey: FNZNQMPYMHYTSI-OCAYUDABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164244276
• PubChem CID: 16397061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.016467322
• LogD (pH = 7.4): 1.214892
• Log P: 3.384868
• Molar Refractivity: 100.8454 cm^3
• Polarizability: 40.587906 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds