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

• ChemBase ID: 219812
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCO)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OCCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C20H25NO6/c1-11-13(9-16(23)21-7-8-22)19(24)26-18-12-5-6-20(2,3)27-14(12)10-15(25-4)17(11)18/h10,22H,5-9H2,1-4H3,(H,21,23)
• InChIKey: JYPONLQKBZTMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275722
• PubChem CID: 17571698

CALCULATED PROPERTIES

• Acid pKa: 14.487343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1955293
• LogD (pH = 7.4): 1.1955293
• Log P: 1.1955293
• Molar Refractivity: 99.3593 cm^3
• Polarizability: 38.383354 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds