C191H317N5O49S4 — CID 157352533
tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4,7-dihydroxy-6-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate;tetrakis(carbon dioxide);[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;bis([(2E)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate);[(2E)-5-methylcyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate (PubChem CID 157352533) has the molecular formula C191H317N5O49S4 and a molecular weight of 3595.89 g/mol. Its IUPAC name is tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4,7-dihydroxy-6-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate;tetrakis(carbon dioxide);[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;bis([(2E)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate);[(2E)-5-methylcyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate.
| Compound Name | tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4,7-dihydroxy-6-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate;tetrakis(carbon dioxide);[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;bis([(2E)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate);[(2E)-5-methylcyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate |
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| PubChem CID | 157352533 |
| Molecular Formula | C191H317N5O49S4 |
| Molecular Weight | 3595.89 g/mol |
| Exact Mass | 3593.14 |
| IUPAC Name | tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4,7-dihydroxy-6-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-methylcyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate;tetrakis(carbon dioxide);[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;bis([(2E)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate);[(2E)-5-methylcyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate |
| SMILES | CC(C)(C)NC(=O)OC1/C=C\CC(=O)CCC1.CC(C)(C)NC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)NC(=O)OC1/C=C\CCCCC1.CC(C)(C)OC(=O)OC1/C=C\CC(=O)CCC1.CC(C)(C)OC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)OC(=O)OC1/C=C\CCCCC1.CC(C)(C)SC(=O)OC1/C=C\CC(=O)CCC1.CC(C)(C)SC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)SC(=O)OC1/C=C\CCCCC1.CC1C/C=C\C(OC(=O)NC(C)(C)C)CCC1.CC1C/C=C\C(OC(=O)NC(C)(C)C)CCC1.CC1C/C=C\C(OC(=O)OC(C)(C)C)CCC1.CC1C/C=C\C(OC(=O)SC(C)(C)C)CCC1.CC1CC(O)/C=C\C(OC(=O)OC(C)(C)C)CC1O.O=C=O.O=C=O.O=C=O.O=C=O |
| InChI | InChI=1S/2C14H25NO2.C14H24O5.C14H24O3.C14H24O2S.C13H23NO3.C13H21NO3.C13H23NO2.C13H22O4.C13H20O4.C13H22O3S.C13H20O3S.C13H22O3.C13H22O2S.4CO2/c2*1-11-7-5-9-12(10-6-8-11)17-13(16)15-14(2,3)4;1-9-7-10(15)5-6-11(8-12(9)16)18-13(17)19-14(2,3)4;2*1-11-7-5-9-12(10-6-8-11)16-13(15)17-14(2,3)4;2*1-13(2,3)14-12(16)17-11-8-4-6-10(15)7-5-9-11;1-13(2,3)14-12(15)16-11-9-7-5-4-6-8-10-11;4*1-13(2,3)17-12(15)16-11-8-4-6-10(14)7-5-9-11;2*1-13(2,3)16-12(14)15-11-9-7-5-4-6-8-10-11;4*2-1-3/h2*5,9,11-12H,6-8,10H2,1-4H3,(H,15,16);5-6,9-12,15-16H,7-8H2,1-4H3;2*5,9,11-12H,6-8,10H2,1-4H3;4,8,10-11,15H,5-7,9H2,1-3H3,(H,14,16);4,8,11H,5-7,9H2,1-3H3,(H,14,16);7,9,11H,4-6,8,10H2,1-3H3,(H,14,15);4,8,10-11,14H,5-7,9H2,1-3H3;4,8,11H,5-7,9H2,1-3H3;4,8,10-11,14H,5-7,9H2,1-3H3;4,8,11H,5-7,9H2,1-3H3;2*7,9,11H,4-6,8,10H2,1-3H3;;;;/b2*9-5-;6-5-;2*9-5-;2*8-4-;9-7-;4*8-4-;2*9-7-;;;; |
| InChIKey | BHRXYRMZSDLGSX-YCPXOYKYSA-N |
| XLogP | 45.60 |
| TPSA | 763.42 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 249 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3595.89 |
| LogP ≤ 5 | 45.60 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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