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

• ChemBase ID: 215038
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H27NO7/c1-11(2)19(21(26)27)23-16(24)10-28-15-9-14-13(6-7-22(4,5)30-14)20-18(15)12(3)8-17(25)29-20/h8-9,11,19H,6-7,10H2,1-5H3,(H,23,24)(H,26,27)/t19-/m0/s1
• InChIKey: BYYQJHJYRCCNOF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270948
• PubChem CID: 7097128

CALCULATED PROPERTIES

• Acid pKa: 3.0719304
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38138562
• LogD (pH = 7.4): -0.6874257
• Log P: 2.77798
• Molar Refractivity: 108.1022 cm^3
• Polarizability: 41.98919 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds