[(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate

C34H59NO10S — CID 155458459

IUPAC[(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)NC(=O)OC1CC(OC(C)(C)C)C(O)CC(O)C=C1CC(C)(C)OC1CC(OC(=O)SC(C)(C)C)/C=C\C(O)CC1O
InChIInChI=1S/C34H59NO10S/c1-31(2,3)35-29(40)43-26-18-28(44-32(4,5)6)25(39)16-22(37)14-20(26)19-34(10,11)45-27-17-23(13-12-21(36)15-24(27)38)42-30(41)46-33(7,8)9/h12-14,21-28,36-39H,15-19H2,1-11H3,(H,35,40)/b13-12-,20-14?
InChIKeyXHNHHMIUVINDRS-AYAGTKMTSA-N
MW673.91 g/mol
LogP5.17
Rot. Bonds7

About [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate

[(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate (PubChem CID 155458459) has the molecular formula C34H59NO10S and a molecular weight of 673.91 g/mol. Its IUPAC name is [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate.

Molecular Properties

Compound Name[(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
PubChem CID155458459
Molecular FormulaC34H59NO10S
Molecular Weight673.91 g/mol
Exact Mass673.39
IUPAC Name[(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)NC(=O)OC1CC(OC(C)(C)C)C(O)CC(O)C=C1CC(C)(C)OC1CC(OC(=O)SC(C)(C)C)/C=C\C(O)CC1O
InChIInChI=1S/C34H59NO10S/c1-31(2,3)35-29(40)43-26-18-28(44-32(4,5)6)25(39)16-22(37)14-20(26)19-34(10,11)45-27-17-23(13-12-21(36)15-24(27)38)42-30(41)46-33(7,8)9/h12-14,21-28,36-39H,15-19H2,1-11H3,(H,35,40)/b13-12-,20-14?
InChIKeyXHNHHMIUVINDRS-AYAGTKMTSA-N
XLogP5.17
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate with MolForge

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Related Compounds

[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 129155956
[(2E)-6-[1-[(2E)-4-(tert-butylcarbamoyloxy)-6-hydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl]oxy-2-methylpropan-2-yl]oxy-4,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 134387406
[(2E)-7-[8-(tert-butylcarbamoyloxy)-3,6-dihydroxycycloocten-1-yl]oxy-4-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 156427801
[(2E)-4-(tert-butylcarbamoyloxy)-7-hydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate;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-tert-butylsulfanylcarbonyloxy-7-hydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4,6-dihydroxy-7-[(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] N-tert-butylcarbamate;[(2E)-4,6-dihydroxy-7-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 157240740
tert-butyl [(2E)-8-(tert-butylcarbamoyloxy)cyclooct-2-en-1-yl] carbonate;[(3E)-2-(tert-butylcarbamoyloxy)cyclooct-3-en-1-yl] N-tert-butylcarbamate;[(2E)-8-(tert-butylcarbamoyloxy)cyclooct-2-en-1-yl] tert-butylsulfanylformate;tert-butyl [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 157514602
[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] carbonate;[(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 157707906
[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4-(tert-butylcarbamoyloxy)-7-hydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]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-tert-butylsulfanylcarbonyloxy-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4-tert-butylsulfanylcarbonyloxy-7-hydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 157903484
[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4-(tert-butylcarbamoyloxy)-7-hydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]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-tert-butylsulfanylcarbonyloxy-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4-tert-butylsulfanylcarbonyloxy-7-hydroxy-6-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(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 157980296
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
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
[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-4-tert-butylsulfanylcarbonyloxy-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;tert-butyl [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] carbonate;[(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 158639659
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

Frequently Asked Questions

What is the IUPAC name of [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The IUPAC name of [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate (CID 155458459) is [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate.
What is the SMILES notation for [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The canonical SMILES for [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate is CC(C)(C)NC(=O)OC1CC(OC(C)(C)C)C(O)CC(O)C=C1CC(C)(C)OC1CC(OC(=O)SC(C)(C)C)/C=C\C(O)CC1O.
What is the InChIKey of [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The InChIKey is XHNHHMIUVINDRS-AYAGTKMTSA-N. The full InChI is InChI=1S/C34H59NO10S/c1-31(2,3)35-29(40)43-26-18-28(44-32(4,5)6)25(39)16-22(37)14-20(26)19-34(10,11)45-27-17-23(13-12-21(36)15-24(27)38)42-30(41)46-33(7,8)9/h12-14,21-28,36-39H,15-19H2,1-11H3,(H,35,40)/b13-12-,20-14?.
What are the key properties of [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
[(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate has a molecular weight of 673.91 g/mol, XLogP of 5.17, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-7-[1-[8-(tert-butylcarbamoyloxy)-3,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]cycloocten-1-yl]-2-methylpropan-2-yl]oxy-4,6-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate is sourced from PubChem (CID 155458459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).