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

• ChemBase ID: 187633
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: c12C(CC(=O)/C(=C/C3C(=CCCC3(C)C)C)/C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C(=C/C2C(=CCCC2(C)C)C)/C)C)cc2c1OCO2
• InChI: InChI=1S/C26H35NO4/c1-16-8-7-10-26(3,4)19(16)12-17(2)21(28)14-20-23-18(9-11-27(20)5)13-22-24(25(23)29-6)31-15-30-22/h8,12-13,19-20H,7,9-11,14-15H2,1-6H3/b17-12+
• InChIKey: SSFGQCRZUFDDEM-SFQUDFHCSA-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}-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
• IUPAC Traditional name: (3E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

Database IDs

• PubChem SID: 164243543
• PubChem CID: 5896670

CALCULATED PROPERTIES

• Acid pKa: 18.395212
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6279857
• LogD (pH = 7.4): 4.9887795
• Log P: 5.133034
• Molar Refractivity: 124.3967 cm^3
• Polarizability: 48.03584 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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