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

• ChemBase ID: 220137
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)O
• InChI: InChI=1S/C21H27NO6/c1-12-15-7-13-5-6-21(2,3)28-17(13)9-18(15)27-20(25)16(12)8-19(24)22-10-14(23)11-26-4/h7,9,14,23H,5-6,8,10-11H2,1-4H3,(H,22,24)
• InChIKey: DDCJAHWIPZQUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276047
• PubChem CID: 17571981

CALCULATED PROPERTIES

• Acid pKa: 13.98119
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3659922
• LogD (pH = 7.4): 1.3659921
• Log P: 1.3659922
• Molar Refractivity: 103.6098 cm^3
• Polarizability: 40.22937 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds