(4S,5R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 165901
• Molecular Formular: C15H26O4S2
• Molecular Mass: 334.49454
• Monoisotopic Mass: 334.12725131
• SMILES: S1CCCSC1C[C@@H]1[C@H](OC(O1)(C)C)C1OC(OC1)(C)C
• Canonical SMILES: CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1
• InChI: InChI=1S/C15H26O4S2/c1-14(2)16-9-11(18-14)13-10(17-15(3,4)19-13)8-12-20-6-5-7-21-12/h10-13H,5-9H2,1-4H3/t10-,11?,13+/m1/s1
• InChIKey: MQCXYIUIBYSRGY-XEEJXUNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: (4S,5R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
• Synonyms: 2-Deoxy-3,4:5,6-bis-O-(1-methylethylidene)-D-arabino-hexose Cyclic 1,3-Propanediyl Mercaptal; 2-Deoxy-3,4:5,6-di-O-isopropylidene-D-arabino-hexose Propylene Dithioacetal

Database IDs

• CAS Number: 91294-64-3
• PubChem SID: 162260034
• PubChem CID: 71315447

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7808418
• LogD (pH = 7.4): 2.7808418
• Log P: 2.7808418
• Molar Refractivity: 86.9318 cm^3
• Polarizability: 35.100616 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol
• Apperance: White Solid
• Melting Point: 98-100°C