4-hydroxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,5-dioxaspiro[5.5]undec-3-en-2-one

• ChemBase ID: 204842
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: C1(=C(OC2(OC1=O)CCCCC2)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C2=C(O)OC3(OC2=O)CCCCC3)C)cc2c1OCO2
• InChI: InChI=1S/C21H25NO7/c1-22-9-6-12-10-13-17(27-11-26-13)18(25-2)14(12)16(22)15-19(23)28-21(29-20(15)24)7-4-3-5-8-21/h10,16,23H,3-9,11H2,1-2H3
• InChIKey: ZUWKBIMHOKVGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,5-dioxaspiro[5.5]undec-3-en-2-one
• IUPAC Traditional name: 4-hydroxy-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,5-dioxaspiro[5.5]undec-3-en-2-one

Database IDs

• PubChem SID: 164260752
• PubChem CID: 3704140

CALCULATED PROPERTIES

• Acid pKa: 6.9604774
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.862172
• LogD (pH = 7.4): 2.7018912
• Log P: 3.0720427
• Molar Refractivity: 112.19 cm^3
• Polarizability: 40.428024 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds