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

• ChemBase ID: 192883
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12C(c3c(c(C(=O)C)c(cc3)O)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2c2ccc(c(c2O)C(=O)C)O)C)cc2c1OCO2
• InChI: InChI=1S/C20H21NO6/c1-10(22)15-13(23)5-4-12(18(15)24)17-16-11(6-7-21(17)2)8-14-19(20(16)25-3)27-9-26-14/h4-5,8,17,23-24H,6-7,9H2,1-3H3
• InChIKey: UZCMWPRPOSCPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dihydroxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dihydroxy-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}phenyl)ethanone

Database IDs

• PubChem SID: 164248793
• PubChem CID: 3744229

CALCULATED PROPERTIES

• Acid pKa: 9.36522
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.3964148
• LogD (pH = 7.4): 3.395812
• Log P: 3.4548504
• Molar Refractivity: 98.7878 cm^3
• Polarizability: 37.96751 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds