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

C73H129NO24S — CID 158788391

IUPACtert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)NC(=O)OC1/C=C\C(O)CC(O)C(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\C(O)CC(O)C(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\C(OC(=O)OC(C)(C)C)CC(OC(C)(C)C)C(O)C1.CC(C)(C)OC1CC(OC(=O)SC(C)(C)C)/C=C\C(O)CC1O
InChIInChI=1S/C22H38O8.C17H31NO5.C17H30O6.C17H30O5S/c1-20(2,3)28-17-13-15(27-19(25)30-22(7,8)9)11-10-14(12-16(17)23)26-18(24)29-21(4,5)6;1-16(2,3)18-15(21)22-12-8-7-11(19)9-13(20)14(10-12)23-17(4,5)6;2*1-16(2,3)22-14-10-12(8-7-11(18)9-13(14)19)21-15(20)23-17(4,5)6/h10-11,14-17,23H,12-13H2,1-9H3;7-8,11-14,19-20H,9-10H2,1-6H3,(H,18,21);2*7-8,11-14,18-19H,9-10H2,1-6H3/b11-10-;3*8-7-
InChIKeyIRYTWKDRBWMXPW-FYFVFZCCSA-N
MW1436.88 g/mol
LogP12.50
Rot. Bonds9

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

tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate (PubChem CID 158788391) has the molecular formula C73H129NO24S and a molecular weight of 1436.88 g/mol. Its IUPAC name is tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate.

Molecular Properties

Compound Nametert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate
PubChem CID158788391
Molecular FormulaC73H129NO24S
Molecular Weight1436.88 g/mol
Exact Mass1435.86
IUPAC Nametert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)NC(=O)OC1/C=C\C(O)CC(O)C(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\C(O)CC(O)C(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\C(OC(=O)OC(C)(C)C)CC(OC(C)(C)C)C(O)C1.CC(C)(C)OC1CC(OC(=O)SC(C)(C)C)/C=C\C(O)CC1O
InChIInChI=1S/C22H38O8.C17H31NO5.C17H30O6.C17H30O5S/c1-20(2,3)28-17-13-15(27-19(25)30-22(7,8)9)11-10-14(12-16(17)23)26-18(24)29-21(4,5)6;1-16(2,3)18-15(21)22-12-8-7-11(19)9-13(20)14(10-12)23-17(4,5)6;2*1-16(2,3)22-14-10-12(8-7-11(18)9-13(14)19)21-15(20)23-17(4,5)6/h10-11,14-17,23H,12-13H2,1-9H3;7-8,11-14,19-20H,9-10H2,1-6H3,(H,18,21);2*7-8,11-14,18-19H,9-10H2,1-6H3/b11-10-;3*8-7-
InChIKeyIRYTWKDRBWMXPW-FYFVFZCCSA-N
XLogP12.50
TPSA349.75 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001436.88
LogP ≤ 512.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The IUPAC name of tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate (CID 158788391) is tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate.
What is the SMILES notation for tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The canonical SMILES for tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate is CC(C)(C)NC(=O)OC1/C=C\C(O)CC(O)C(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\C(O)CC(O)C(OC(C)(C)C)C1.CC(C)(C)OC(=O)OC1/C=C\C(OC(=O)OC(C)(C)C)CC(OC(C)(C)C)C(O)C1.CC(C)(C)OC1CC(OC(=O)SC(C)(C)C)/C=C\C(O)CC1O.
What is the InChIKey of tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The InChIKey is IRYTWKDRBWMXPW-FYFVFZCCSA-N. The full InChI is InChI=1S/C22H38O8.C17H31NO5.C17H30O6.C17H30O5S/c1-20(2,3)28-17-13-15(27-19(25)30-22(7,8)9)11-10-14(12-16(17)23)26-18(24)29-21(4,5)6;1-16(2,3)18-15(21)22-12-8-7-11(19)9-13(20)14(10-12)23-17(4,5)6;2*1-16(2,3)22-14-10-12(8-7-11(18)9-13(14)19)21-15(20)23-17(4,5)6/h10-11,14-17,23H,12-13H2,1-9H3;7-8,11-14,19-20H,9-10H2,1-6H3,(H,18,21);2*7-8,11-14,18-19H,9-10H2,1-6H3/b11-10-;3*8-7-.
What are the key properties of tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate?
tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate has a molecular weight of 1436.88 g/mol, XLogP of 12.50, 9 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate is sourced from PubChem (CID 158788391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).