tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate

C56H97NO12S — CID 158599013

IUPACtert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)NC(=O)OC1/C=C\CCCCC1.CC(C)(C)OC(=O)OC1/C=C\C(O)CCC(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\CCCCC1.CC(C)(C)SC(=O)OC1/C=C\CCCCC1
InChIInChI=1S/C17H30O5.C13H23NO2.C13H22O3.C13H22O2S/c1-16(2,3)21-14-10-8-12(18)7-9-13(11-14)20-15(19)22-17(4,5)6;1-13(2,3)14-12(15)16-11-9-7-5-4-6-8-10-11;2*1-13(2,3)16-12(14)15-11-9-7-5-4-6-8-10-11/h7,9,12-14,18H,8,10-11H2,1-6H3;7,9,11H,4-6,8,10H2,1-3H3,(H,14,15);2*7,9,11H,4-6,8,10H2,1-3H3/b4*9-7-
InChIKeyHVJXGZJNTPIZFB-FJGKSDFYSA-N
MW1008.45 g/mol
LogP15.36
Rot. Bonds5

About tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate

tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate (PubChem CID 158599013) has the molecular formula C56H97NO12S and a molecular weight of 1008.45 g/mol. Its IUPAC name is tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate.

Molecular Properties

Compound Nametert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate
PubChem CID158599013
Molecular FormulaC56H97NO12S
Molecular Weight1008.45 g/mol
Exact Mass1007.67
IUPAC Nametert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)NC(=O)OC1/C=C\CCCCC1.CC(C)(C)OC(=O)OC1/C=C\C(O)CCC(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\CCCCC1.CC(C)(C)SC(=O)OC1/C=C\CCCCC1
InChIInChI=1S/C17H30O5.C13H23NO2.C13H22O3.C13H22O2S/c1-16(2,3)21-14-10-8-12(18)7-9-13(11-14)20-15(19)22-17(4,5)6;1-13(2,3)14-12(15)16-11-9-7-5-4-6-8-10-11;2*1-13(2,3)16-12(14)15-11-9-7-5-4-6-8-10-11/h7,9,12-14,18H,8,10-11H2,1-6H3;7,9,11H,4-6,8,10H2,1-3H3,(H,14,15);2*7,9,11H,4-6,8,10H2,1-3H3/b4*9-7-
InChIKeyHVJXGZJNTPIZFB-FJGKSDFYSA-N
XLogP15.36
TPSA165.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.45
LogP ≤ 515.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The IUPAC name of tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate (CID 158599013) is tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate.
What is the SMILES notation for tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The canonical SMILES for tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate is CC(C)(C)NC(=O)OC1/C=C\CCCCC1.CC(C)(C)OC(=O)OC1/C=C\C(O)CCC(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\CCCCC1.CC(C)(C)SC(=O)OC1/C=C\CCCCC1.
What is the InChIKey of tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The InChIKey is HVJXGZJNTPIZFB-FJGKSDFYSA-N. The full InChI is InChI=1S/C17H30O5.C13H23NO2.C13H22O3.C13H22O2S/c1-16(2,3)21-14-10-8-12(18)7-9-13(11-14)20-15(19)22-17(4,5)6;1-13(2,3)14-12(15)16-11-9-7-5-4-6-8-10-11;2*1-13(2,3)16-12(14)15-11-9-7-5-4-6-8-10-11/h7,9,12-14,18H,8,10-11H2,1-6H3;7,9,11H,4-6,8,10H2,1-3H3,(H,14,15);2*7,9,11H,4-6,8,10H2,1-3H3/b4*9-7-.
What are the key properties of tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate?
tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate has a molecular weight of 1008.45 g/mol, XLogP of 15.36, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate is sourced from PubChem (CID 158599013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).