2-hydroxy-3-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-6-methyl-4H-pyran-4-one

• ChemBase ID: 195084
• Molecular Formular: C20H21NO7
• Molecular Mass: 387.38324
• Monoisotopic Mass: 387.13180202
• SMILES: c1(c(oc(cc1=O)C)O)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(O)oc(cc2=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H21NO7/c1-10-6-13(22)17(20(24)28-10)14(23)8-12-16-11(4-5-21(12)2)7-15-18(19(16)25-3)27-9-26-15/h6-7,12,24H,4-5,8-9H2,1-3H3
• InChIKey: FWJDQPWXJGZLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-hydroxy-3-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-6-methylpyran-4-one

Database IDs

• PubChem SID: 164250994
• PubChem CID: 54682445

CALCULATED PROPERTIES

• Acid pKa: 7.1149874
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.6231444
• LogD (pH = 7.4): 1.7295272
• Log P: 1.9327224
• Molar Refractivity: 110.6094 cm^3
• Polarizability: 38.45468 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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