(3E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5,5,8-trimethylnona-3,7-dien-2-one hydrochloride

• ChemBase ID: 187861
• Molecular Formular: C24H34ClNO4
• Molecular Mass: 435.98406
• Monoisotopic Mass: 435.21763625
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/C(CC=C(C)C)(C)C.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/C(CC=C(C)C)(C)C)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C24H33NO4.ClH/c1-16(2)7-10-24(3,4)11-8-18(26)14-19-21-17(9-12-25(19)5)13-20-22(23(21)27-6)29-15-28-20;/h7-8,11,13,19H,9-10,12,14-15H2,1-6H3;1H/b11-8+
• InChIKey: VJEPYGWCRPSYBS-YGCVIUNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5,5,8-trimethylnona-3,7-dien-2-one hydrochloride
• IUPAC Traditional name: (3E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5,5,8-trimethylnona-3,7-dien-2-one hydrochloride

Database IDs

• PubChem SID: 164243771
• PubChem CID: 44667324

CALCULATED PROPERTIES

• Acid pKa: 18.523146
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.485883
• LogD (pH = 7.4): 4.7911334
• Log P: 4.9141903
• Molar Refractivity: 117.2932 cm^3
• Polarizability: 45.080883 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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