tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate

C107H189N3O29S2 — CID 158486224

IUPACtert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1/C=C\C(O)CC(OC(C)(C)C)C(O)C1.CC(C)(C)NC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)NC(=O)OC1/C=C\CC(OC(C)(C)C)CCC1.CC(C)(C)OC(=O)OC1/C=C\C(O)CC(OC(C)(C)C)C(O)C1.CC(C)(C)OC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)OC1CC(O)/C=C\C(OC(=O)SC(C)(C)C)CC1O.CC(C)(C)SC(=O)OC1/C=C\CC(O)CCC1
InChIInChI=1S/C17H31NO5.C17H31NO3.C17H30O6.C17H30O5S.C13H23NO3.C13H22O4.C13H22O3S/c1-16(2,3)18-15(21)22-12-8-7-11(19)9-14(13(20)10-12)23-17(4,5)6;1-16(2,3)18-15(19)20-13-9-7-11-14(12-8-10-13)21-17(4,5)6;2*1-16(2,3)22-14-9-11(18)7-8-12(10-13(14)19)21-15(20)23-17(4,5)6;1-13(2,3)14-12(16)17-11-8-4-6-10(15)7-5-9-11;2*1-13(2,3)17-12(15)16-11-8-4-6-10(14)7-5-9-11/h7-8,11-14,19-20H,9-10H2,1-6H3,(H,18,21);7,9,13-14H,8,10-12H2,1-6H3,(H,18,19);2*7-8,11-14,18-19H,9-10H2,1-6H3;4,8,10-11,15H,5-7,9H2,1-3H3,(H,14,16);2*4,8,10-11,14H,5-7,9H2,1-3H3/b8-7-;9-7-;2*8-7-;3*8-4-
InChIKeyHIDBATZLEDLUDT-GRKFZFRGSA-N
MW2045.81 g/mol
LogP20.85
Rot. Bonds11

About tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate

tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate (PubChem CID 158486224) has the molecular formula C107H189N3O29S2 and a molecular weight of 2045.81 g/mol. Its IUPAC name is tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Nametert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate
PubChem CID158486224
Molecular FormulaC107H189N3O29S2
Molecular Weight2045.81 g/mol
Exact Mass2044.28
IUPAC Nametert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1/C=C\C(O)CC(OC(C)(C)C)C(O)C1.CC(C)(C)NC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)NC(=O)OC1/C=C\CC(OC(C)(C)C)CCC1.CC(C)(C)OC(=O)OC1/C=C\C(O)CC(OC(C)(C)C)C(O)C1.CC(C)(C)OC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)OC1CC(O)/C=C\C(OC(=O)SC(C)(C)C)CC1O.CC(C)(C)SC(=O)OC1/C=C\CC(O)CCC1
InChIInChI=1S/C17H31NO5.C17H31NO3.C17H30O6.C17H30O5S.C13H23NO3.C13H22O4.C13H22O3S/c1-16(2,3)18-15(21)22-12-8-7-11(19)9-14(13(20)10-12)23-17(4,5)6;1-16(2,3)18-15(19)20-13-9-7-11-14(12-8-10-13)21-17(4,5)6;2*1-16(2,3)22-14-9-11(18)7-8-12(10-13(14)19)21-15(20)23-17(4,5)6;1-13(2,3)14-12(16)17-11-8-4-6-10(15)7-5-9-11;2*1-13(2,3)17-12(15)16-11-8-4-6-10(14)7-5-9-11/h7-8,11-14,19-20H,9-10H2,1-6H3,(H,18,21);7,9,13-14H,8,10-12H2,1-6H3,(H,18,19);2*7-8,11-14,18-19H,9-10H2,1-6H3;4,8,10-11,15H,5-7,9H2,1-3H3,(H,14,16);2*4,8,10-11,14H,5-7,9H2,1-3H3/b8-7-;9-7-;2*8-7-;3*8-4-
InChIKeyHIDBATZLEDLUDT-GRKFZFRGSA-N
XLogP20.85
TPSA457.64 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds11
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.81
LogP ≤ 520.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

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'}

Analyze tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate?
The IUPAC name of tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate (CID 158486224) is tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate.
What is the SMILES notation for tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate?
The canonical SMILES for tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1/C=C\C(O)CC(OC(C)(C)C)C(O)C1.CC(C)(C)NC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)NC(=O)OC1/C=C\CC(OC(C)(C)C)CCC1.CC(C)(C)OC(=O)OC1/C=C\C(O)CC(OC(C)(C)C)C(O)C1.CC(C)(C)OC(=O)OC1/C=C\CC(O)CCC1.CC(C)(C)OC1CC(O)/C=C\C(OC(=O)SC(C)(C)C)CC1O.CC(C)(C)SC(=O)OC1/C=C\CC(O)CCC1.
What is the InChIKey of tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate?
The InChIKey is HIDBATZLEDLUDT-GRKFZFRGSA-N. The full InChI is InChI=1S/C17H31NO5.C17H31NO3.C17H30O6.C17H30O5S.C13H23NO3.C13H22O4.C13H22O3S/c1-16(2,3)18-15(21)22-12-8-7-11(19)9-14(13(20)10-12)23-17(4,5)6;1-16(2,3)18-15(19)20-13-9-7-11-14(12-8-10-13)21-17(4,5)6;2*1-16(2,3)22-14-9-11(18)7-8-12(10-13(14)19)21-15(20)23-17(4,5)6;1-13(2,3)14-12(16)17-11-8-4-6-10(15)7-5-9-11;2*1-13(2,3)17-12(15)16-11-8-4-6-10(14)7-5-9-11/h7-8,11-14,19-20H,9-10H2,1-6H3,(H,18,21);7,9,13-14H,8,10-12H2,1-6H3,(H,18,19);2*7-8,11-14,18-19H,9-10H2,1-6H3;4,8,10-11,15H,5-7,9H2,1-3H3,(H,14,16);2*4,8,10-11,14H,5-7,9H2,1-3H3/b8-7-;9-7-;2*8-7-;3*8-4-.
What are the key properties of tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate?
tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate has a molecular weight of 2045.81 g/mol, XLogP of 20.85, 11 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-hydroxycyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxy-6-[(2-methylpropan-2-yl)oxy]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;[(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 158486224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).