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

• ChemBase ID: 224838
• Molecular Formular: C24H31NO7
• Molecular Mass: 445.50544
• Monoisotopic Mass: 445.21005234
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)OC)C)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H31NO7/c1-6-7-8-15-11-20(27)31-22-16-9-10-24(3,4)32-17(16)12-18(21(15)22)30-13-19(26)25-14(2)23(28)29-5/h11-12,14H,6-10,13H2,1-5H3,(H,25,26)/t14-/m0/s1
• InChIKey: XUPLLTXDFDINSA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280748
• PubChem CID: 52905360

CALCULATED PROPERTIES

• Acid pKa: 11.762727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3700848
• LogD (pH = 7.4): 3.3700683
• Log P: 3.370085
• Molar Refractivity: 117.6787 cm^3
• Polarizability: 45.897682 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds