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

• ChemBase ID: 212927
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C20H23NO7/c1-10-7-16(23)27-18-12-5-6-20(3,4)28-13(12)8-14(17(10)18)26-9-15(22)21-11(2)19(24)25/h7-8,11H,5-6,9H2,1-4H3,(H,21,22)(H,24,25)/t11-/m0/s1
• InChIKey: IGGKDNNZVYVMSK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268837
• PubChem CID: 7095211

CALCULATED PROPERTIES

• Acid pKa: 2.8922598
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.66920495
• LogD (pH = 7.4): -1.5955839
• Log P: 1.8904848
• Molar Refractivity: 99.1066 cm^3
• Polarizability: 38.33095 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds