N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase ID: 218647
• Molecular Formular: C23H31NO7
• Molecular Mass: 433.49474
• Monoisotopic Mass: 433.21005234
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(CO)(CO)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCC(NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)(CO)C
• InChI: InChI=1S/C23H31NO7/c1-13-14(6-7-18(27)24-23(4,11-25)12-26)21(28)30-20-15-8-9-22(2,3)31-16(15)10-17(29-5)19(13)20/h10,25-26H,6-9,11-12H2,1-5H3,(H,24,27)
• InChIKey: JMCBESOKUXHPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164274557
• PubChem CID: 16408600

CALCULATED PROPERTIES

• Acid pKa: 12.618169
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.290339
• LogD (pH = 7.4): 1.2903374
• Log P: 1.2903398
• Molar Refractivity: 114.561 cm^3
• Polarizability: 44.536472 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds