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29899-95-4

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Basic Information
CAS No.: 29899-95-4
Name: Clobenoside
Molecular Structure:
Molecular Structure of 29899-95-4 (Clobenoside)
Formula: C25H32Cl2O6
Molecular Weight: 499.42
Synonyms: Arvigol;Clobenoside;Floganol;ZY 15028;
EINECS: 249-940-5
Density: 1.26g/cm3
Boiling Point: 602°C at 760 mmHg
Flash Point: 317.9°C
PSA: 66.38000
LogP: 5.01290
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Specification

The Clobenoside with the CAS number 29899-95-4 is also called D-Glucofuranoside,ethyl 5,6-bis-O-[(4-chlorophenyl)methyl]-3-O-propyl-. The systematic name is Ethyl 5,6-bis-O-(p-chlorobenzyl)-3-O-propyl-D-glucofuranoside. Its EINECS registry number is 249-940-5. The molecular formula is C25H32Cl2O6.

The properties of the chemical are: (1)ACD/LogP: 6.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.5; (4)ACD/LogD (pH 7.4): 6.5; (5)ACD/BCF (pH 5.5): 51617.7; (6)ACD/BCF (pH 7.4): 51617.58; (7)ACD/KOC (pH 5.5): 82224.89; (8)ACD/KOC (pH 7.4): 82224.71; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 66.38Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 129.4 cm3; (15)Molar Volume: 395.5 cm3; (16)Polarizability: 51.3×10-24cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Enthalpy of Vaporization: 94.19 kJ/mol; (19)Vapour Pressure: 2.42×10-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1COC[C@H]([C@@H]1[C@H](OCCC)[C@H]([C@@H](O1)OCC)O)OCc1ccc(cc1)Cl)Cl
(2)InChI: InChI=1/C25H32Cl2O6/c1-3-13-31-24-22(28)25(30-4-2)33-23(24)21(32-15-18-7-11-20(27)12-8-18)16-29-14-17-5-9-19(26)10-6-17/h5-12,21-25,28H,3-4,13-16H2,1-2H3/t21-,22-,23-,24-,25?/m1/s1