(1R)-1-[(4R,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

• ChemBase ID: 165986
• Molecular Formular: C12H22O4S2
• Molecular Mass: 294.43068
• Monoisotopic Mass: 294.09595118
• SMILES: S1CCCSC1C[C@@H]1[C@H](OC(O1)(C)C)[C@@H](CO)O
• Canonical SMILES: OC[C@H]([C@H]1OC(O[C@@H]1CC1SCCCS1)(C)C)O
• InChI: InChI=1S/C12H22O4S2/c1-12(2)15-9(11(16-12)8(14)7-13)6-10-17-4-3-5-18-10/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,11-/m1/s1
• InChIKey: XHOCFHXASDXWNZ-FXPVBKGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(4R,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
• IUPAC Traditional name: (1R)-1-[(4R,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
• Synonyms: 2-Deoxy-3,4-O-isopropylidene-D-arabino-hexose Propylene Dithioacetal

Database IDs

• CAS Number: 1217816-60-8
• PubChem SID: 162260119
• PubChem CID: 29977142

CALCULATED PROPERTIES

• Acid pKa: 13.321345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0784171
• LogD (pH = 7.4): 1.0784166
• Log P: 1.0784171
• Molar Refractivity: 74.7248 cm^3
• Polarizability: 30.177073 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol
• Apperance: White Solid
• Melting Point: 108-110°C