Name: (+)-1,4-Di-o-tosyl-2,3-o-isopropylidene-d-threitol
SKU: 51064-65-4

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Basic Information

Molecular Structure:
CAS No.:	51064-65-4
Name:	(+)-1,4-Di-o-tosyl-2,3-o-isopropylidene-d-threitol
Article Data:	13

Formula:	C₂₁H₂₆O₈S₂
Molecular Weight:	470.565
Synonyms:	(4R,5R)-4,5-Bis[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2,2-dimethyl-[1,3]dioxolane;1,4-Ditosyl-2,3-O-isopropylidene-D-threitol;2,3-Isopropylidene-D-threitol-1,4-ditosylate;
EINECS:	256-943-5
Density:	1.275 g/cm³
Melting Point:	90-92 °C
Boiling Point:	608.3 °C at 760 mmHg
Flash Point:	321.7 °C
Appearance:	beige
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25
PSA:	121.96000
LogP:	5.09590

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Specification

The CAS registry number of 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-,4,5-bis(4-methylbenzenesulfonate),(4R,5R)- is 51064-65-4. The IUPAC name is [(4R,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate. Its EINECS registry number is 256-943-5. In addition, the molecular formula is C₂₁H₂₆O₈S₂ and the molecular weight is 470.56. It is a kind of white to light yellow crystal powder and belongs to the classes of Chiral; Biochemistry; Dioxanes & Dioxolanes; Dioxolanes; O-Substituted Sugars; Sugar Alcohols; Sugars.

Physical properties about this chemical are: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 118.17; (6)ACD/BCF (pH 7.4): 118.17; (7)ACD/KOC (pH 5.5): 1059.5; (8)ACD/KOC (pH 7.4): 1059.5; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 121.96 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 115.65 cm³; (15)Molar Volume: 368.9 cm³; (16)Polarizability: 45.84×10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.275 g/cm³; (19)Flash Point: 321.7 °C; (20)Enthalpy of Vaporization: 87.06 kJ/mol; (21)Boiling Point: 608.3 °C at 760 mmHg; (22)Vapour Pressure: 4.31E-14 mmHg at 25°C.

Preparation of 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-,4,5-bis(4-methylbenzenesulfonate),(4R,5R)-: it can be prepared by O²,O³-isopropylidene-D-threitol and toluene-4-sulfonyl chloride. This reaction will need reagent NEt₃ and solvent diethyl ether. The reaction time is 17 hours at reaction temperature of 30 °C. The yield is about 85%.

1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-,4,5-bis(4-methylbenzenesulfonate),(4R,5R)- can be prepared by O2,O3-isopropylidene-D-threitol and toluene-4-sulfonyl chloride

Uses of 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-,4,5-bis(4-methylbenzenesulfonate),(4R,5R)-: it can react with bis(4-methoxy-3,5-dimethylphenyl)phosphine to get (4S,5S)-(-)-4,5-bis[bis(4'-methoxy-3',5'-dimethyl-phenyl)phosphinomethyl]-2,2-dimethyl-1,3-dioxolane. This reaction will need reagent n-BuLi and solvent tetrahydrofuran. The yield is about 65%.

1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-,4,5-bis(4-methylbenzenesulfonate),(4R,5R)- can react with bis(4-methoxy-3,5-dimethylphenyl)phosphine to get (4S,5S)-(-)-4,5-bis[bis(4'-methoxy-3',5'-dimethyl-phenyl)phosphinomethyl]-2,2-dimethyl-1,3-dioxolan

When you are using this chemical, please be cautious about it as the following:
It irritates to eyes, respiratory system and skin. Therefore, you should not breathe dust. And you should avoid contact with skin and eyes.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(OC[C@H]2OC(O[C@@H]2COS(=O)(=O)c1ccc(cc1)C)(C)C)c3ccc(cc3)C
(2)InChI: InChI=1/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m1/s1
(3)InChIKey: KPFDKWNWYAXRNJ-WOJBJXKFBV