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

• ChemBase ID: 224539
• 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)NCCC(=O)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NCCC(=O)OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H31NO7/c1-5-6-7-15-12-21(28)31-23-16-8-10-24(2,3)32-17(16)13-18(22(15)23)30-14-19(26)25-11-9-20(27)29-4/h12-13H,5-11,14H2,1-4H3,(H,25,26)
• InChIKey: LHSOMWLMDXGMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280449
• PubChem CID: 52905071

CALCULATED PROPERTIES

• Acid pKa: 14.700028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0383334
• LogD (pH = 7.4): 3.0383334
• Log P: 3.0383334
• Molar Refractivity: 117.8842 cm^3
• Polarizability: 45.897682 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds