[(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C47H67NO7S2 — CID 59501842

IUPAC[(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILES[C-]#[N+]/C(C(=O)OCCC(C)(C)O)=C1\Sc2c(OC(=O)C3CCC(C4CCC(C)CC4)CC3)cc(C(C)(C)C)c(OC(=O)C3CCC(C4CCC(C)CC4)CC3)c2S1
InChIInChI=1S/C47H67NO7S2/c1-28-9-13-30(14-10-28)32-17-21-34(22-18-32)42(49)54-37-27-36(46(3,4)5)39(55-43(50)35-23-19-33(20-24-35)31-15-11-29(2)12-16-31)41-40(37)56-45(57-41)38(48-8)44(51)53-26-25-47(6,7)52/h27-35,52H,9-26H2,1-7H3/b45-38+
InChIKeyZCRLONYHWGKQEN-XLDZHHEVSA-N
MW822.19 g/mol
LogP12.05
Rot. Bonds10

About [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

[(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 59501842) has the molecular formula C47H67NO7S2 and a molecular weight of 822.19 g/mol. Its IUPAC name is [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID59501842
Molecular FormulaC47H67NO7S2
Molecular Weight822.19 g/mol
Exact Mass821.44
IUPAC Name[(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILES[C-]#[N+]/C(C(=O)OCCC(C)(C)O)=C1\Sc2c(OC(=O)C3CCC(C4CCC(C)CC4)CC3)cc(C(C)(C)C)c(OC(=O)C3CCC(C4CCC(C)CC4)CC3)c2S1
InChIInChI=1S/C47H67NO7S2/c1-28-9-13-30(14-10-28)32-17-21-34(22-18-32)42(49)54-37-27-36(46(3,4)5)39(55-43(50)35-23-19-33(20-24-35)31-15-11-29(2)12-16-31)41-40(37)56-45(57-41)38(48-8)44(51)53-26-25-47(6,7)52/h27-35,52H,9-26H2,1-7H3/b45-38+
InChIKeyZCRLONYHWGKQEN-XLDZHHEVSA-N
XLogP12.05
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.19
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 59501842) is [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is [C-]#[N+]/C(C(=O)OCCC(C)(C)O)=C1\Sc2c(OC(=O)C3CCC(C4CCC(C)CC4)CC3)cc(C(C)(C)C)c(OC(=O)C3CCC(C4CCC(C)CC4)CC3)c2S1.
What is the InChIKey of [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZCRLONYHWGKQEN-XLDZHHEVSA-N. The full InChI is InChI=1S/C47H67NO7S2/c1-28-9-13-30(14-10-28)32-17-21-34(22-18-32)42(49)54-37-27-36(46(3,4)5)39(55-43(50)35-23-19-33(20-24-35)31-15-11-29(2)12-16-31)41-40(37)56-45(57-41)38(48-8)44(51)53-26-25-47(6,7)52/h27-35,52H,9-26H2,1-7H3/b45-38+.
What are the key properties of [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
[(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 822.19 g/mol, XLogP of 12.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5-tert-butyl-2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59501842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).