5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 224701
• Molecular Formular: C28H31NO7
• Molecular Mass: 493.54824
• Monoisotopic Mass: 493.21005234
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C28H31NO7/c1-16-10-25(31)35-27-19-6-8-28(2,3)36-20(19)13-23(26(16)27)34-15-24(30)29-9-7-17-11-21(32-4)22(33-5)12-18(17)14-29/h10-13H,6-9,14-15H2,1-5H3
• InChIKey: ZWFGMTFVCUMPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164280611
• PubChem CID: 52905220

CALCULATED PROPERTIES

• Acid pKa: 16.538826
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5164325
• LogD (pH = 7.4): 3.5164325
• Log P: 3.5164325
• Molar Refractivity: 134.2734 cm^3
• Polarizability: 51.635815 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds