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

• ChemBase ID: 191999
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(CCc1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1c2c(CCN(C2CC(CCc2ccc(c(c2)OC)O)O)C)cc2c1OCO2
• InChI: InChI=1S/C23H29NO6/c1-24-9-8-15-11-20-22(30-13-29-20)23(28-3)21(15)17(24)12-16(25)6-4-14-5-7-18(26)19(10-14)27-2/h5,7,10-11,16-17,25-26H,4,6,8-9,12-13H2,1-3H3
• InChIKey: YFGLNZHQZLOTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247909
• PubChem CID: 3837955

CALCULATED PROPERTIES

• Acid pKa: 10.277949
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8325743
• LogD (pH = 7.4): 2.5015657
• Log P: 2.9059515
• Molar Refractivity: 113.0512 cm^3
• Polarizability: 44.035976 Å^3
• Polar Surface Area: 80.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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