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109680-98-0

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Basic Information
CAS No.: 109680-98-0
Name: 3-Acetyl-1,2-O-isopropylidene-6-O-trityl--L-arabino-hexofuranos-5-ulose
Article Data: 1
Molecular Structure:
Molecular Structure of 109680-98-0 (3-Acetyl-1,2-O-isopropylidene-6-O-trityl--L-arabino-hexofuranos-5-ulose)
Formula: C30H30O7
Molecular Weight: 502.56
Synonyms: β-L-arabino-Hexofuranos-5-ulose, 1,2-O-(1-methylethylidene)-6-O-(triphenylmethyl)-, acetate (9CI);[(3aR,5R,6S)-2,2-Dimethyl-5-(2-trityloxyacetyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate;
Density: 1.275 g/cm3
Boiling Point: 605.081 °C at 760 mmHg
Flash Point: 256.138 °C
Appearance: White Crystalline Solid
PSA: 80.29000
LogP: 4.37230
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Specification

The 3-Acetyl-1,2-O-isopropylidene-6-O-trityl-β-L-arabino-hexofuranos-5-ulose, with the CAS registry number 109680-98-0, is also known as β-L-arabino-Hexofuranos-5-ulose, 1,2-O-(1-methylethylidene)-6-O-(triphenylmethyl)-, acetate (9CI). It belongs to the product category of Carbohydrates & Derivatives. This chemical's molecular formula is C30H30O7 and molecular weight is 502.56. What's more, its systematic name is [(3aR,5R,6S)-2,2-dimethyl-5-(2-trityloxyacetyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Physical properties of 3-Acetyl-1,2-O-isopropylidene-6-O-trityl-β-L-arabino-hexofuranos-5-ulose are: (1)ACD/LogP: 6.88 # of Rule of 5 Violations: 2; (2)ACD/LogD (pH 5.5): 6.879; (3)ACD/LogD (pH 7.4): 6.879; (4)ACD/BCF (pH 5.5): 99569.539; (5)ACD/BCF (pH 7.4): 99569.539; (6)ACD/KOC (pH 5.5): 131594.547; (7)ACD/KOC (pH 7.4): 131594.547; (8)#H bond acceptors: 7; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 80.29 Å2; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 136.524 cm3; (14)Molar Volume: 394.067 cm3; (15)Polarizability: 54.123×10-24cm3; (16)Surface Tension: 54.281 dyne/cm; (17)Density: 1.275 g/cm3; (18)Flash Point: 256.138 °C; (19)Enthalpy of Vaporization: 89.968 kJ/mol; (20)Boiling Point: 605.081 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)O[C@@H]1[C@@H](O[C@H]2C1OC(O2)(C)C)C(=O)COC(c3ccccc3)(c4ccccc4)c5ccccc5
(2)InChI: InChI=1S/C30H30O7/c1-20(31)34-26-25(35-28-27(26)36-29(2,3)37-28)24(32)19-33-30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,25-28H,19H2,1-3H3/t25-,26+,27?,28+/m0/s1
(3)InChIKey: JXQCZISQVFVWSR-PERGRGJXSA-N