N-[(2S)-1-hydroxypropan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 220428
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](CO)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OC[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)C
• InChI: InChI=1S/C21H27NO6/c1-11(10-23)22-17(24)8-14-12(2)18-16(26-5)9-15-13(19(18)27-20(14)25)6-7-21(3,4)28-15/h9,11,23H,6-8,10H2,1-5H3,(H,22,24)/t11-/m0/s1
• InChIKey: RHOFLCOUEGROTM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164276338
• PubChem CID: 17572239

CALCULATED PROPERTIES

• Acid pKa: 14.395779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6121044
• LogD (pH = 7.4): 1.6121044
• Log P: 1.6121044
• Molar Refractivity: 103.7781 cm^3
• Polarizability: 40.216557 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