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

• ChemBase ID: 213253
• Molecular Formular: C27H35NO3
• Molecular Mass: 421.5717
• Monoisotopic Mass: 421.26169399
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)C(=O)c1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C27H35NO3/c1-18-7-6-12-27(2)16-24-21(15-23(18)27)22(26(30)31-24)17-28-13-10-20(11-14-28)25(29)19-8-4-3-5-9-19/h3-5,8-9,20-24H,1,6-7,10-17H2,2H3/t21-,22?,23?,24-,27-/m1/s1
• InChIKey: LZDLFICBKDIUQP-NLDKXAPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269163
• PubChem CID: 16404954

CALCULATED PROPERTIES

• Acid pKa: 16.516396
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5340947
• LogD (pH = 7.4): 3.2701137
• Log P: 4.471646
• Molar Refractivity: 122.0945 cm^3
• Polarizability: 48.193966 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds