(3aR,5R,8aR,9aR)-8a-methyl-3-[(3-methylpiperidin-1-yl)methyl]-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 188277
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H33NO3/c1-14-5-3-8-22(11-14)12-16-15-9-18-20(2,10-17(15)25-19(16)23)6-4-7-21(18)13-24-21/h14-18H,3-13H2,1-2H3/t14?,15-,16?,17-,18?,20-,21+/m1/s1
• InChIKey: HCQODXJXLKLAFK-LBCKPXHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-8a-methyl-3-[(3-methylpiperidin-1-yl)methyl]-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-8a-methyl-3-[(3-methylpiperidin-1-yl)methyl]-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164244187
• PubChem CID: 16397030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41915748
• LogD (pH = 7.4): 0.7091384
• Log P: 3.0068672
• Molar Refractivity: 96.4473 cm^3
• Polarizability: 38.74728 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds