[(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

C34H59NO10S — CID 134387406

IUPAC[(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
SMILESCC(C)(C)NC(=O)OC1/C=C\C(OCC(C)(C)OC2CC(O)/C=C\C(OC(=O)SC(C)(C)C)CC2O)CC(OC(C)(C)C)C(O)C1
InChIInChI=1S/C34H59NO10S/c1-31(2,3)35-29(39)42-23-15-14-22(19-28(26(38)17-23)44-32(4,5)6)41-20-34(10,11)45-27-16-21(36)12-13-24(18-25(27)37)43-30(40)46-33(7,8)9/h12-15,21-28,36-38H,16-20H2,1-11H3,(H,35,39)/b13-12-,15-14-
InChIKeyINIUWIXZZIAYPY-ZJQKOVPWSA-N
MW673.91 g/mol
LogP5.43
Rot. Bonds8

About [(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

[(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 (PubChem CID 134387406) has the molecular formula C34H59NO10S and a molecular weight of 673.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134387406
Molecular FormulaC34H59NO10S
Molecular Weight673.91 g/mol
Exact Mass673.39
IUPAC Name[(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
SMILESCC(C)(C)NC(=O)OC1/C=C\C(OCC(C)(C)OC2CC(O)/C=C\C(OC(=O)SC(C)(C)C)CC2O)CC(OC(C)(C)C)C(O)C1
InChIInChI=1S/C34H59NO10S/c1-31(2,3)35-29(39)42-23-15-14-22(19-28(26(38)17-23)44-32(4,5)6)41-20-34(10,11)45-27-16-21(36)12-13-24(18-25(27)37)43-30(40)46-33(7,8)9/h12-15,21-28,36-38H,16-20H2,1-11H3,(H,35,39)/b13-12-,15-14-
InChIKeyINIUWIXZZIAYPY-ZJQKOVPWSA-N
XLogP5.43
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)NC(=O)OC1/C=C\C(OCC(C)(C)OC2CC(O)/C=C\C(OC(=O)SC(C)(C)C)CC2O)CC(OC(C)(C)C)C(O)C1.
What is the InChIKey of [(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?
The InChIKey is INIUWIXZZIAYPY-ZJQKOVPWSA-N. The full InChI is InChI=1S/C34H59NO10S/c1-31(2,3)35-29(39)42-23-15-14-22(19-28(26(38)17-23)44-32(4,5)6)41-20-34(10,11)45-27-16-21(36)12-13-24(18-25(27)37)43-30(40)46-33(7,8)9/h12-15,21-28,36-38H,16-20H2,1-11H3,(H,35,39)/b13-12-,15-14-.
What are the key properties of [(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?
[(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 has a molecular weight of 673.91 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134387406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).