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