N-[(2R)-1-hydroxy-3-phenylpropan-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: 219791
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](Cc1ccccc1)CO)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C27H31NO6/c1-16-20(13-23(30)28-18(15-29)12-17-8-6-5-7-9-17)26(31)33-25-19-10-11-27(2,3)34-21(19)14-22(32-4)24(16)25/h5-9,14,18,29H,10-13,15H2,1-4H3,(H,28,30)
• InChIKey: GZANGIGMQKUZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-hydroxy-3-phenylpropan-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-[(2R)-1-hydroxy-3-phenylpropan-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: 164275701
• PubChem CID: 17571678

CALCULATED PROPERTIES

• Acid pKa: 14.438657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2684307
• LogD (pH = 7.4): 3.2684307
• Log P: 3.2684307
• Molar Refractivity: 128.3971 cm^3
• Polarizability: 49.775787 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds