(2R)-1-[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]-1,2-dimethylpiperidin-1-ium iodide

• ChemBase ID: 195143
• Molecular Formular: C29H46INO3
• Molecular Mass: 583.58491
• Monoisotopic Mass: 583.25224234
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(C[N+]2([C@H](C)CCCC2)C)occ1)C.[I-]
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1C[N+]1(C)CCCC[C@H]1C)C.[I-]
• InChI: InChI=1S/C29H46NO3.HI/c1-21-11-14-26-28(3,16-9-17-29(26,4)27(31)32-6)24(21)13-12-23-15-19-33-25(23)20-30(5)18-8-7-10-22(30)2;/h15,19,22,24,26H,1,7-14,16-18,20H2,2-6H3;1H/q+1;/p-1/t22-,24+,26?,28-,29+,30?;/m1./s1
• InChIKey: BTXCMKDBTJRUHN-RKVBBZKPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]-1,2-dimethylpiperidin-1-ium iodide
• IUPAC Traditional name: (2R)-1-[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}furan-2-yl)methyl]-1,2-dimethylpiperidin-1-ium iodide

Database IDs

• PubChem SID: 164251053
• PubChem CID: 44660508

CALCULATED PROPERTIES

• Acid pKa: 17.174793
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2471433
• LogD (pH = 7.4): 2.2471433
• Log P: 2.2471433
• Molar Refractivity: 145.6678 cm^3
• Polarizability: 52.95077 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds