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

• ChemBase ID: 184032
• Molecular Formular: C22H35NO2
• Molecular Mass: 345.5188
• Monoisotopic Mass: 345.26677937
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CC(CCC1)(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC(C1)(C)C)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C22H35NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h16-19H,1,5-14H2,2-4H3/t16-,17?,18+,19-,22-/m1/s1
• InChIKey: MLRUBSJPPLKCGA-ALJCFLIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239942
• PubChem CID: 16395867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8301892
• LogD (pH = 7.4): 2.0387716
• Log P: 4.2376356
• Molar Refractivity: 100.9072 cm^3
• Polarizability: 40.390057 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