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

• ChemBase ID: 220136
• Molecular Formular: C21H27NO7
• Molecular Mass: 405.44158
• Monoisotopic Mass: 405.17875221
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC(O)CO)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)O
• InChI: InChI=1S/C21H27NO7/c1-11-14(7-17(25)22-9-12(24)10-23)20(26)28-19-13-5-6-21(2,3)29-15(13)8-16(27-4)18(11)19/h8,12,23-24H,5-7,9-10H2,1-4H3,(H,22,25)
• InChIKey: RVOAIRPDYAXKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276046
• PubChem CID: 17571980

CALCULATED PROPERTIES

• Acid pKa: 13.877284
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5651944
• LogD (pH = 7.4): 0.5651943
• Log P: 0.5651944
• Molar Refractivity: 105.3218 cm^3
• Polarizability: 40.87313 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds