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

• ChemBase ID: 213971
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C20H25NO6/c1-12-9-17(24)26-19-13-5-6-20(2,3)27-14(13)10-15(18(12)19)25-11-16(23)21-7-4-8-22/h9-10,22H,4-8,11H2,1-3H3,(H,21,23)
• InChIKey: IPFMVQBQZBZZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269881
• PubChem CID: 4869227

CALCULATED PROPERTIES

• Polarizability: 38.383194 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.714944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.213595
• LogD (pH = 7.4): 1.213595
• Log P: 1.213595
• Molar Refractivity: 99.6858 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds