(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 184924
• Molecular Formular: C21H33NO2
• Molecular Mass: 331.49222
• Monoisotopic Mass: 331.2511293
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=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/h14,16-19H,2,4-13H2,1,3H3/t16-,17?,18+,19-,21-/m1/s1
• InChIKey: BOMYGTQQWNDLEK-XNACDDMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164240834
• PubChem CID: 16396127

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.37342763
• LogD (pH = 7.4): 1.5788839
• Log P: 3.7816813
• Molar Refractivity: 96.5861 cm^3
• Polarizability: 38.54617 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds