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86042-28-6

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Basic Information
CAS No.: 86042-28-6
Name: 1,5-Di-O-(4-methylbenzoyl)-2,3-O-isopropylidene-beta-D-ribofuranose
Molecular Structure:
Molecular Structure of 86042-28-6 (1,5-Di-O-(4-methylbenzoyl)-2,3-O-isopropylidene-beta-D-ribofuranose)
Formula: C24H26O7
Molecular Weight: 426.466
Synonyms: 1,5-Di-O-(4-methylbenzoyl)-2,3-O-isopropylidene-beta-D-ribofuranose;
Density: 1.27 g/cm3
Boiling Point: 541.3 °C at 760 mmHg
Flash Point: 233.6 °C
PSA: 80.29000
LogP: 3.56220
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Specification

The systematic name of 1,5-Di-O-(4-methylbenzoyl)-2,3-O-isopropylidene-beta-D-ribofuranose is beta-D-ribofuranose, 2,3-O-(1-methylethylidene)-, bis(4-methylbenzoate). With the CAS registry number 86042-28-6, it is also named as b-D-Ribofuranose,2,3-O-(1-methylethylidene)-, bis(4-methylbenzoate) (9CI). The product's molecular formula is C24H26O7 and its molecular weight is 426.46. 

The other characteristics of 1,5-Di-O-(4-methylbenzoyl)-2,3-O-isopropylidene-beta-D-ribofuranose can be summarized as: (1)ACD/LogP: 6.39 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 6.39 ; (4)ACD/LogD (pH 7.4): 6.39 ; (5)ACD/BCF (pH 5.5): 42227.84 ; (6)ACD/BCF (pH 7.4): 42227.84 ; (7)ACD/KOC (pH 5.5): 71217.5 ; (8)ACD/KOC (pH 7.4): 71217.5 ; (9)#H bond acceptors: 7 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 7 ; (12)Index of Refraction: 1.583 ; (13)Molar Refractivity: 111.78 cm3 ; (14)Molar Volume: 334.3 cm3 ; (15)Surface Tension: 51.5 dyne/cm ; (16)Density: 1.27 g/cm3 ; (17)Flash Point: 233.6 °C ; (18) Enthalpy of Vaporization: 81.92 kJ/mol ; (19)Boiling Point: 541.3 °C at 760 mmHg ; (20)Vapour Pressure: 8.78E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Cc1ccc(cc1)C(=O)OC[C@@H]2[C@@H]3[C@H]([C@@H](O2)OC(=O)c4ccc(cc4)C)OC(O3)(C)C;
(2)InChI:InChI=1/C24H26O7/c1-14-5-9-16(10-6-14)21(25)27-13-18-19-20(31-24(3,4)30-19)23(28-18)29-22(26)17-11-7-15(2)8-12-17/h5-12,18-20,23H,13H2,1-4H3/t18-,19-,20-,23+/m1/s1;
(3)InChIKey:QBZWWJDLGJZWFB-URFJDIBFBD;
(4)Std. InChI:InChI=1S/C24H26O7/c1-14-5-9-16(10-6-14)21(25)27-13-18-19-20(31-24(3,4)30-19)23(28-18)29-22(26)17-11-7-15(2)8-12-17/h5-12,18-20,23H,13H2,1-4H3/t18-,19-,20-,23+/m1/s1;
(5)Std. InChIKey:QBZWWJDLGJZWFB-URFJDIBFSA-N.