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

• ChemBase ID: 187929
• Molecular Formular: C25H33NO4
• Molecular Mass: 411.53382
• Monoisotopic Mass: 411.24095854
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/C1C(=CCCC1(C)C)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/C2C(=CCCC2(C)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H33NO4/c1-16-7-6-11-25(2,3)19(16)9-8-18(27)14-20-22-17(10-12-26(20)4)13-21-23(24(22)28-5)30-15-29-21/h7-9,13,19-20H,6,10-12,14-15H2,1-5H3/b9-8+
• InChIKey: PXGZVCMWRIZPLL-CMDGGOBGSA-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}-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}-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

Database IDs

• PubChem SID: 164243839
• PubChem CID: 5905192

CALCULATED PROPERTIES

• Molar Refractivity: 120.0396 cm^3
• Polarizability: 46.193375 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.521942
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3091762
• LogD (pH = 7.4): 4.6144266
• Log P: 4.7374835

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds