(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(3,3,5-trimethylazepan-1-yl)methyl]-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 183269
• Molecular Formular: C24H39NO2
• Molecular Mass: 373.57196
• Monoisotopic Mass: 373.29807949
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CC(CC(CC1)C)(C)C
• Canonical SMILES: CC1CCN(CC(C1)(C)C)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C24H39NO2/c1-16-8-10-25(15-23(3,4)12-16)14-19-18-11-20-17(2)7-6-9-24(20,5)13-21(18)27-22(19)26/h11,16-19,21H,6-10,12-15H2,1-5H3/t16?,17-,18+,19?,21+,24+/m0/s1
• InChIKey: PYBYTHWIXNGPQO-SAOWZPSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(3,3,5-trimethylazepan-1-yl)methyl]-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(3,3,5-trimethylazepan-1-yl)methyl]-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164239179
• PubChem CID: 16395655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4317178
• LogD (pH = 7.4): 2.1164343
• Log P: 4.9112897
• Molar Refractivity: 111.1293 cm^3
• Polarizability: 44.078564 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds