(3aR,8aR,9aR)-3-[(dibenzylamino)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 181007
• Molecular Formular: C29H35NO2
• Molecular Mass: 429.5937
• Monoisotopic Mass: 429.26677937
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN(Cc1ccccc1)Cc1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C29H35NO2/c1-21-10-9-15-29(2)17-27-24(16-26(21)29)25(28(31)32-27)20-30(18-22-11-5-3-6-12-22)19-23-13-7-4-8-14-23/h3-8,11-14,24-27H,1,9-10,15-20H2,2H3/t24-,25?,26?,27-,29-/m1/s1
• InChIKey: HSBSDJNJPQPKOI-QOHLEXOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[(dibenzylamino)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[(dibenzylamino)methyl]-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164236917
• PubChem CID: 16395102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8393955
• LogD (pH = 7.4): 4.376376
• Log P: 6.093242
• Molar Refractivity: 129.1207 cm^3
• Polarizability: 51.139023 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds