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

• ChemBase ID: 183109
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H36N2O2/c1-19-7-6-10-26(2)16-24-21(15-23(19)26)22(25(29)30-24)18-28-13-11-27(12-14-28)17-20-8-4-3-5-9-20/h3-5,8-9,21-24H,1,6-7,10-18H2,2H3/t21-,22?,23?,24-,26-/m1/s1
• InChIKey: OZEZSCLKRONVDV-XURSCOLFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239019
• PubChem CID: 71691857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2583076
• LogD (pH = 7.4): 2.990274
• Log P: 4.2158885
• Molar Refractivity: 120.5582 cm^3
• Polarizability: 47.838947 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds