(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 184029
• Molecular Formular: C21H33NO2
• Molecular Mass: 331.49222
• Monoisotopic Mass: 331.2511293
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H33NO2/c1-14-6-9-22(10-7-14)13-17-16-11-18-15(2)5-4-8-21(18,3)12-19(16)24-20(17)23/h11,14-17,19H,4-10,12-13H2,1-3H3/t15-,16+,17?,19+,21+/m0/s1
• InChIKey: FESUANMRRQPJBN-BTLTWMERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-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-[(4-methylpiperidin-1-yl)methyl]-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164239939
• PubChem CID: 16395866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31473464
• LogD (pH = 7.4): 1.5172234
• Log P: 3.7237475
• Molar Refractivity: 97.6586 cm^3
• Polarizability: 38.54617 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