(5E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethylundeca-5,9-dien-2-one

• ChemBase ID: 187946
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC/C=C(/CCC=C(C)C)\C)C)cc2c1OCO2
• InChI: InChI=1S/C25H35NO4/c1-17(2)8-6-9-18(3)10-7-11-20(27)15-21-23-19(12-13-26(21)4)14-22-24(25(23)28-5)30-16-29-22/h8,10,14,21H,6-7,9,11-13,15-16H2,1-5H3/b18-10+
• InChIKey: LSLGUUOXZXVOPO-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethylundeca-5,9-dien-2-one
• IUPAC Traditional name: (5E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethylundeca-5,9-dien-2-one

Database IDs

• PubChem SID: 164243856
• PubChem CID: 5907284

CALCULATED PROPERTIES

• Acid pKa: 18.292004
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6607308
• LogD (pH = 7.4): 4.9739933
• Log P: 5.099878
• Molar Refractivity: 121.7768 cm^3
• Polarizability: 46.92361 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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