(3aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl](methyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 211758
• Molecular Formular: C24H35NO4
• Molecular Mass: 401.539
• Monoisotopic Mass: 401.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN(C(CCc1occc1)C)C
• Canonical SMILES: CC(N(CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2)C)CCc1ccco1
• InChI: InChI=1S/C24H35NO4/c1-16(7-8-17-6-4-11-27-17)25(3)14-19-18-12-21-23(2,13-20(18)29-22(19)26)9-5-10-24(21)15-28-24/h4,6,11,16,18-21H,5,7-10,12-15H2,1-3H3/t16?,18-,19?,20-,21?,23-,24?/m1/s1
• InChIKey: RFDZLHQISAXUIQ-RSXWDVCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl](methyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl](methyl)amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164267668
• PubChem CID: 16404056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13165082
• LogD (pH = 7.4): 1.1936315
• Log P: 3.5701454
• Molar Refractivity: 110.766 cm^3
• Polarizability: 44.02147 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds