methyl (2S)-3-methyl-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanoate

• ChemBase ID: 224583
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H29NO7/c1-12(2)20(22(27)28-6)24-17(25)11-29-16-10-15-14(7-8-23(4,5)31-15)21-19(16)13(3)9-18(26)30-21/h9-10,12,20H,7-8,11H2,1-6H3,(H,24,25)/t20-/m0/s1
• InChIKey: ZUFBDLDVHVDDQX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280493
• PubChem CID: 52905114

CALCULATED PROPERTIES

• Acid pKa: 11.759637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.923874
• LogD (pH = 7.4): 2.9238575
• Log P: 2.9238741
• Molar Refractivity: 112.8713 cm^3
• Polarizability: 44.06495 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds