(2R,5R)-2-(ethylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-4-one

• ChemBase ID: 187229
• Molecular Formular: C8H12O3S
• Molecular Mass: 188.24408
• Monoisotopic Mass: 188.05071524
• SMILES: O1[C@@H]2C(=O)C[C@H](C1CO2)SCC
• Canonical SMILES: CCS[C@@H]1CC(=O)[C@H]2OC1CO2
• InChI: InChI=1S/C8H12O3S/c1-2-12-7-3-5(9)8-10-4-6(7)11-8/h6-8H,2-4H2,1H3/t6?,7-,8?/m1/s1
• InChIKey: SGQKKKZRPMGROX-ZUEIMRROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-2-(ethylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-4-one
• IUPAC Traditional name: (2R,5R)-2-(ethylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-4-one

Database IDs

• PubChem SID: 164243139
• PubChem CID: 16396768

CALCULATED PROPERTIES

• Acid pKa: 14.79279
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1924709
• LogD (pH = 7.4): 1.1924709
• Log P: 1.1924709
• Molar Refractivity: 46.0054 cm^3
• Polarizability: 18.581656 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds