C129H239ClO23Si3 — CID 158489317
[1-[1-[1-(1-chloro-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoate (PubChem CID 158489317) has the molecular formula C129H239ClO23Si3 and a molecular weight of 2278.02 g/mol. Its IUPAC name is [1-[1-[1-(1-chloro-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoate.
| Compound Name | [1-[1-[1-(1-chloro-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoate |
|---|---|
| PubChem CID | 158489317 |
| Molecular Formula | C129H239ClO23Si3 |
| Molecular Weight | 2278.02 g/mol |
| Exact Mass | 2275.65 |
| IUPAC Name | [1-[1-[1-(1-chloro-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoate |
| SMILES | CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O[Si](CC)(CC)CC.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C.COC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)Cl |
| InChI | InChI=1S/2C30H58O3Si.C29H56O4Si.C24H44O3.C16H23ClO10/c1-10-11-12-13-14-18-21-27-26(20-17-15-16-19-22-29(31)32-24(2)3)25(4)23-28(27)33-34(8,9)30(5,6)7;1-8-12-13-14-15-19-22-28-27(21-18-16-17-20-23-30(31)32-25(5)6)26(7)24-29(28)33-34(9-2,10-3)11-4;1-9-10-11-12-13-17-20-25-24(19-16-14-15-18-21-28(31)32-23(2)3)26(30)22-27(25)33-34(7,8)29(4,5)6;1-5-6-7-8-9-13-16-22-21(20(4)18-23(22)25)15-12-10-11-14-17-24(26)27-19(2)3;1-7(12(17)18)24-14(20)9(3)26-16(22)11(5)27-15(21)10(4)25-13(19)8(2)23-6/h15,17,24-28H,10-14,16,18-23H2,1-9H3;16,18,25-29H,8-15,17,19-24H2,1-7H3;14,16,23-27,30H,9-13,15,17-22H2,1-8H3;10,12,19-23,25H,5-9,11,13-18H2,1-4H3;7-11H,1-6H3/b17-15-;18-16-;16-14-;12-10-;/t25-,26-,27+,28+;26-,27-,28+,29+;24-,25-,26+,27-;20-,21-,22+,23+;/m0010./s1 |
| InChIKey | HIMOUNYRDAUHGP-VTUBFFOHSA-N |
| XLogP | 34.08 |
| TPSA | 304.85 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 156 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2278.02 |
| LogP ≤ 5 | 34.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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