2-benzyl-6,6,9-trimethyl-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidine-1,3-dione

• ChemBase ID: 200503
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: n1(c(=O)c2c([nH]c1=O)OC(C1C2CC(CC1)C)(C)C)Cc1ccccc1
• Canonical SMILES: CC1CCC2C(C1)c1c(OC2(C)C)[nH]c(=O)n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-13-9-10-16-15(11-13)17-18(26-21(16,2)3)22-20(25)23(19(17)24)12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,22,25)
• InChIKey: FRZLAMLRYVTAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6,6,9-trimethyl-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidine-1,3-dione
• IUPAC Traditional name: 2-benzyl-6,6,9-trimethyl-4H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidine-1,3-dione

Database IDs

• PubChem SID: 164256413
• PubChem CID: 3847915

CALCULATED PROPERTIES

• Acid pKa: 9.906647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7698107
• LogD (pH = 7.4): 3.7684925
• Log P: 3.7698276
• Molar Refractivity: 108.7604 cm^3
• Polarizability: 38.632133 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds