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

• ChemBase ID: 217478
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)C)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H27NO7/c1-5-6-13-9-18(25)29-20-14-7-8-22(3,4)30-15(14)10-16(19(13)20)28-11-17(24)23-12(2)21(26)27/h9-10,12H,5-8,11H2,1-4H3,(H,23,24)(H,26,27)/t12-/m0/s1
• InChIKey: LAZOUVLTXAEPOD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273388
• PubChem CID: 8016786

CALCULATED PROPERTIES

• Acid pKa: 2.8909779
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21879087
• LogD (pH = 7.4): -0.70656806
• Log P: 2.779622
• Molar Refractivity: 108.3086 cm^3
• Polarizability: 41.989037 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds