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

• ChemBase ID: 202553
• Molecular Formular: C29H37NO4
• Molecular Mass: 463.60838
• Monoisotopic Mass: 463.27225867
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H](C3(OC3)CCC1)C2)C)CNCCC(c1occc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccco1)CCNCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C29H37NO4/c1-19-6-8-20(9-7-19)21(24-5-3-14-32-24)10-13-30-17-23-22-15-26-28(2,16-25(22)34-27(23)31)11-4-12-29(26)18-33-29/h3,5-9,14,21-23,25-26,30H,4,10-13,15-18H2,1-2H3/t21?,22-,23?,25-,26-,28-,29?/m1/s1
• InChIKey: AVLGIVLUSURHOE-FGDLGPJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258463
• PubChem CID: 16400225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5826403
• LogD (pH = 7.4): 2.4957693
• Log P: 4.7827206
• Molar Refractivity: 130.6603 cm^3
• Polarizability: 51.687305 Å^3
• Polar Surface Area: 64.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds