N-(2,2-dimethyloxan-4-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase ID: 225509
• Molecular Formular: C25H33NO5
• Molecular Mass: 427.53322
• Monoisotopic Mass: 427.23587316
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H33NO5/c1-15-18(6-7-22(27)26-17-9-11-29-25(4,5)14-17)23(28)30-21-13-20-16(12-19(15)21)8-10-24(2,3)31-20/h12-13,17H,6-11,14H2,1-5H3,(H,26,27)
• InChIKey: LZAFKQNXVWRNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164281419
• PubChem CID: 56763700

CALCULATED PROPERTIES

• Acid pKa: 15.192197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1462061
• LogD (pH = 7.4): 3.146209
• Log P: 3.146209
• Molar Refractivity: 118.7373 cm^3
• Polarizability: 46.21147 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds