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

• ChemBase ID: 218946
• Molecular Formular: C23H31NO7
• Molecular Mass: 433.49474
• Monoisotopic Mass: 433.21005234
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(O)CO)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCC(CN(C(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)C)O
• InChI: InChI=1S/C23H31NO7/c1-13-15(6-7-19(27)24(4)11-14(26)12-25)22(28)30-21-16-8-9-23(2,3)31-17(16)10-18(29-5)20(13)21/h10,14,25-26H,6-9,11-12H2,1-5H3
• InChIKey: ZDQXIUKRLJYSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274856
• PubChem CID: 16408883

CALCULATED PROPERTIES

• Acid pKa: 13.983078
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2334379
• LogD (pH = 7.4): 1.2334391
• Log P: 1.2334392
• Molar Refractivity: 114.8195 cm^3
• Polarizability: 44.536472 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds