4-methoxy-6,6-dimethyl-5-[(3E,5Z)-6-methyl-2-oxo-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5-dien-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 192320
• Molecular Formular: C31H44INO4
• Molecular Mass: 621.58983
• Monoisotopic Mass: 621.23150689
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/C=C(\CCC1=C(CCCC1(C)C)C)/C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/C=C(\CCC1=C(C)CCCC1(C)C)/C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C31H44NO4.HI/c1-21(13-14-25-22(2)11-9-16-31(25,3)4)10-8-12-24(33)19-26-28-23(15-17-32(26,5)6)18-27-29(30(28)34-7)36-20-35-27;/h8,10,12,18,26H,9,11,13-17,19-20H2,1-7H3;1H/q+1;/p-1/b12-8+,21-10-
• InChIKey: UMDXEEYGXIEOQZ-KYTHIUNMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6,6-dimethyl-5-[(3E,5Z)-6-methyl-2-oxo-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5-dien-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 4-methoxy-6,6-dimethyl-5-[(3E,5Z)-6-methyl-2-oxo-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5-dien-1-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164248230
• PubChem CID: 44654697

CALCULATED PROPERTIES

• Acid pKa: 17.35086
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1912034
• LogD (pH = 7.4): 2.1912034
• Log P: 2.1912034
• Molar Refractivity: 159.4892 cm^3
• Polarizability: 56.93836 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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