N-[(2S)-1-hydroxy-3-methylbutan-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: 219841
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@@H](C(C)C)CO)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H31NO6/c1-12(2)16(11-25)24-19(26)9-15-13(3)20-18(28-6)10-17-14(21(20)29-22(15)27)7-8-23(4,5)30-17/h10,12,16,25H,7-9,11H2,1-6H3,(H,24,26)/t16-/m1/s1
• InChIKey: TVZBKPRHUQPKCA-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-methylbutan-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-hydroxy-3-methylbutan-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: 164275751
• PubChem CID: 17571724

CALCULATED PROPERTIES

• Acid pKa: 14.42767
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4995995
• LogD (pH = 7.4): 2.4995997
• Log P: 2.4995997
• Molar Refractivity: 112.7737 cm^3
• Polarizability: 43.885925 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds