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

• ChemBase ID: 187943
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/C1C(CC(=CC1)C)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/C2CC=C(CC2C)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H31NO4/c1-15-5-6-17(16(2)11-15)7-8-19(26)13-20-22-18(9-10-25(20)3)12-21-23(24(22)27-4)29-14-28-21/h5,7-8,12,16-17,20H,6,9-11,13-14H2,1-4H3/b8-7+
• InChIKey: FKYITSOBJSHMDA-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243853
• PubChem CID: 5907283

CALCULATED PROPERTIES

• Acid pKa: 18.53279
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0091288
• LogD (pH = 7.4): 4.314379
• Log P: 4.4374366
• Molar Refractivity: 115.5645 cm^3
• Polarizability: 44.35125 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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