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

• ChemBase ID: 216572
• Molecular Formular: C23H29NO7S
• Molecular Mass: 463.54386
• Monoisotopic Mass: 463.16647327
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CSC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO7S/c1-5-6-13-9-19(26)30-21-14-7-8-23(2,3)31-16(14)10-17(20(13)21)29-11-18(25)24-15(12-32-4)22(27)28/h9-10,15H,5-8,11-12H2,1-4H3,(H,24,25)(H,27,28)/t15-/m0/s1
• InChIKey: DBRQRYIPQWOCIF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272482
• PubChem CID: 16406859

CALCULATED PROPERTIES

• Acid pKa: 2.99203
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7453488
• LogD (pH = 7.4): -0.26034904
• Log P: 3.2151833
• Molar Refractivity: 120.6859 cm^3
• Polarizability: 46.88581 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds