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

• ChemBase ID: 187029
• Molecular Formular: C13H14O3S
• Molecular Mass: 250.31346
• Monoisotopic Mass: 250.06636531
• SMILES: O1[C@@H]2C(=O)C[C@H](C1CO2)Sc1ccc(cc1)C
• Canonical SMILES: O=C1C[C@@H](Sc2ccc(cc2)C)C2O[C@H]1OC2
• InChI: InChI=1S/C13H14O3S/c1-8-2-4-9(5-3-8)17-12-6-10(14)13-15-7-11(12)16-13/h2-5,11-13H,6-7H2,1H3/t11?,12-,13?/m1/s1
• InChIKey: KYHDTLXGDRSNNX-OTTFEQOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242939
• PubChem CID: 16396716

CALCULATED PROPERTIES

• Acid pKa: 14.726256
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8307457
• LogD (pH = 7.4): 2.8307457
• Log P: 2.8307457
• Molar Refractivity: 66.174 cm^3
• Polarizability: 26.194141 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