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

• ChemBase ID: 215759
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C23H29NO7/c1-12(2)8-15(22(27)28)24-18(25)11-29-17-10-16-14(6-7-23(4,5)31-16)21-20(17)13(3)9-19(26)30-21/h9-10,12,15H,6-8,11H2,1-5H3,(H,24,25)(H,27,28)/t15-/m0/s1
• InChIKey: OBRRFUYXQUWZSY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271669
• PubChem CID: 16406316

CALCULATED PROPERTIES

• Acid pKa: 3.1578035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.82776624
• LogD (pH = 7.4): -0.30798018
• Log P: 3.144595
• Molar Refractivity: 112.7802 cm^3
• Polarizability: 43.820175 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