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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
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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    112168-22-6

    iloprost lactone

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    Jiangsu Congzhong Chemical Co., Ltd. product quality 1.The product quality has passed the professional production process and quality inspection. The quality of the products is widely acclaimed. 2.The products shall be packed in special standard

    Jiangsu Congzhong Chemical Co., Ltd. is located in Hushuguan economic and Technological Development Zone, Suzhou high tech Zone. It is a civilian chemical enterprise that produces

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    ILTBS

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    We are committed to providing our customers with the best products and services at the most competitive prices.Appearance:white crystalline powder Storage:Room temperature with sealed well Package:according to the clients requirement Application:Use

    BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-info

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  • 112168-22-6

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    112168-22-6

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    Changchun Artel Import and Export Trade Co., Ltd. is located in Changchun City, Jilin Province. It is a high-tech modern private enterprise specializing in the research, developme

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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