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112168-22-6

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Basic Information
CAS No.: 112168-22-6
Name: [3aS-(3aa,4a,5b,6aa)]-4-[[[(tert-Butyl)dimethylsilyl]oxy]methyl]-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexahydro-2(1H)-pentalenone
Article Data: 2
Molecular Structure:
Molecular Structure of 112168-22-6 ([3aS-(3aa,4a,5b,6aa)]-4-[[[(tert-Butyl)dimethylsilyl]oxy]methyl]-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexahydro-2(1H)-pentalenone)
Formula: C20H36O4
Molecular Weight: 368.589
Synonyms: ILTBS(iloprost lactone);
Density: 1.03 g/cm3
Boiling Point: 429.494 °C at 760 mmHg
Flash Point: 177.422 °C
Appearance: white
PSA: 44.76000
LogP: 4.53520
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Specification

This chemical is named as [3aS-(3aa,4a,5b,6aa)]-4-[[[(tert-Butyl)dimethylsilyl]oxy]methyl]-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexahydro-2(1H)-pentalenone, and it is also called ILTBS(iloprost lactone). With the IPUAC name of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-tetrahydropyran-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one, and its CAS number is 112168-22-6. Usually its molecular formula is C20H36O4Si and the weight is 368.58. 

Physical properties about this chemical are: (1)ACD/LogP:  4.78; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  4.778; (4)ACD/LogD (pH 7.4):  4.778; (5)ACD/BCF (pH 5.5):  2520.296; (6)ACD/BCF (pH 7.4):  2520.296; (7)ACD/KOC (pH 5.5):  9470.105; (8)ACD/KOC (pH 7.4):  9470.105; (9)#H bond acceptors:  4; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  6; (12)Polar Surface Area:  44.76 Å2; (13)Index of Refraction:  1.489; (14)Molar Refractivity:  102.517 cm3; (15)Molar Volume:  355.323 cm3; (16)Polarizability:  40.641×10-24 cm3; (17)Surface Tension:  33.535 dyne/cm; (18)Density:  1.037 g/cm3; (19)Flash Point:  177.422 °C; (20)Enthalpy of Vaporization:  68.48 kJ/mol; (21)Boiling Point:  429.494 °C at 760 mmHg; (22)Vapour Pressure:  0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)C2)OC3CCCCO3
(2)InChI: InChI=1/C20H36O4Si/c1-20(2,3)25(4,5)23-13-17-16-12-15(21)10-14(16)11-18(17)24-19-8-6-7-9-22-19/h14,16-19H,6-13H2,1-5H3/t14-,16-,17+,18+,19?/m0/s1
(3)InChIKey: XAZDKAKHGDRBAD-WMOVPWTDBK
(4)Std. InChI: InChI=1S/C20H36O4Si/c1-20(2,3)25(4,5)23-13-17-16-12-15(21)10-14(16)11-18(17)24-19-8-6-7-9-22-19/h14,16-19H,6-13H2,1-5H3/t14-,16-,17+,18+,19?/m0/s1
(4)Std. InChIKey: XAZDKAKHGDRBAD-WMOVPWTDSA-N