(3aR,8aR,9aR)-3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride

• ChemBase ID: 190772
• Molecular Formular: C27H39ClN2O2
• Molecular Mass: 459.06376
• Monoisotopic Mass: 458.27000618
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2c(c(ccc2)C)C)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1C)C)CC1[C@](C2)(C)CCCC1=C.Cl
• InChI: InChI=1S/C27H38N2O2.ClH/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30;/h5,7,9,21-23,25H,2,6,8,10-17H2,1,3-4H3;1H/t21-,22?,23?,25-,27-;/m1./s1
• InChIKey: PBBSDIMJIFWALU-IBIVEVNOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246682
• PubChem CID: 52993707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.698282
• LogD (pH = 7.4): 4.470421
• Log P: 5.4093785
• Molar Refractivity: 126.5265 cm^3
• Polarizability: 49.135136 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds