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Basic Information
CAS No.: 6612-91-5
Name: (4-hydroxy-7,7-dimethyl-2,6,8-trioxabicyclo[3.3.0]oct-3-yl)methyl benz oate
Article Data: 10
Molecular Structure:
Molecular Structure of 6612-91-5 ((4-hydroxy-7,7-dimethyl-2,6,8-trioxabicyclo[3.3.0]oct-3-yl)methyl benz oate)
Formula: C15H18O6
Molecular Weight: 294.304
Synonyms: (4-Hydroxy-7,7-Dimethyl-2,6,8-Trioxabicyclo[3.3.0]Oct-3-Yl)Methyl Benz Oate
Density: 1.253 g/cm3
Boiling Point: 432 °C at 760 mmHg
Flash Point: 159.2 °C
PSA: 74.22000
LogP: 1.08070
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Specification

The 5-O-benzoyl-1,2-O-(1-methylethylidene)pentofuranose is an organic compound with the formula C15H18O6. With the CAS registry number 6612-91-5, the IUPAC name of this chemical is (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl benzoate.

Physical properties about 5-O-benzoyl-1,2-O-(1-methylethylidene)pentofuranose are: (1)ACD/LogP: 3.04; (2)#H bond acceptors: 6; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 5; (5)Polar Surface Area: 63.22 Å2; (6)Index of Refraction: 1.532; (7)Molar Refractivity: 72.87 cm3; (8)Molar Volume: 234.8 cm3; (9)Polarizability: 28.89×10-24cm3; (10)Surface Tension: 47.6 dyne/cm; (11)Density: 1.253 g/cm3; (12)Flash Point: 159.2 °C; (13)Enthalpy of Vaporization: 72.49 kJ/mol; (14)Boiling Point: 432 °C at 760 mmHg; (15)Vapour Pressure: 3.14E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,5-di-O-benzoyl-1,2-O-isopropylidene-a-D-ribofuranose. This reaction will need reagent hydrazine hydrate and solvent pyridine. The reaction time is 3 days at ambient temperature. The yield is about 72%.

Uses of 5-O-benzoyl-1,2-O-(1-methylethylidene)pentofuranose: it can be used to produce 5-O-benzoyl-1,2-O-isopropylidene-3-deoxy-3-fluoro-a-D-xylofuranose. It will need reagent diethylaminosulfur trifluoride (DAST), DMAP and solvent CH2Cl2. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC1OC2OC(OC2C1O)(C)C)c3ccccc3
(2)InChI: InChI=1/C15H18O6/c1-15(2)20-12-11(16)10(19-14(12)21-15)8-18-13(17)9-6-4-3-5-7-9/h3-7,10-12,14,16H,8H2,1-2H3
(3)InChIKey: WKRBIHIDJVMVGS-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C15H18O6/c1-15(2)20-12-11(16)10(19-14(12)21-15)8-18-13(17)9-6-4-3-5-7-9/h3-7,10-12,14,16H,8H2,1-2H3
(5)Std. InChIKey: WKRBIHIDJVMVGS-UHFFFAOYSA-N