N-[(2S)-1-hydroxypropan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 218029
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C20H25NO5/c1-11(10-22)21-18(23)8-15-12(2)14-7-13-5-6-20(3,4)26-16(13)9-17(14)25-19(15)24/h7,9,11,22H,5-6,8,10H2,1-4H3,(H,21,23)/t11-/m0/s1
• InChIKey: BPKMYUTZUXRYAA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164273939
• PubChem CID: 16408012

CALCULATED PROPERTIES

• Acid pKa: 14.470245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7697756
• LogD (pH = 7.4): 1.7697756
• Log P: 1.7697756
• Molar Refractivity: 97.3149 cm^3
• Polarizability: 37.67554 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds