[2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

C32H42O7S2 — CID 59501868

IUPAC[2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C(C(=O)C(C)(C)C)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1
InChIInChI=1S/C32H42O7S2/c1-7-37-30(36)24(27(33)32(4,5)6)31-40-25-22(38-28(34)20-12-8-18(2)9-13-20)16-17-23(26(25)41-31)39-29(35)21-14-10-19(3)11-15-21/h16-21H,7-15H2,1-6H3
InChIKeyROVCTDFPUZCHQY-UHFFFAOYSA-N
MW602.82 g/mol
LogP7.74
Rot. Bonds7

About [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

[2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (PubChem CID 59501868) has the molecular formula C32H42O7S2 and a molecular weight of 602.82 g/mol. Its IUPAC name is [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
PubChem CID59501868
Molecular FormulaC32H42O7S2
Molecular Weight602.82 g/mol
Exact Mass602.24
IUPAC Name[2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C(C(=O)C(C)(C)C)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1
InChIInChI=1S/C32H42O7S2/c1-7-37-30(36)24(27(33)32(4,5)6)31-40-25-22(38-28(34)20-12-8-18(2)9-13-20)16-17-23(26(25)41-31)39-29(35)21-14-10-19(3)11-15-21/h16-21H,7-15H2,1-6H3
InChIKeyROVCTDFPUZCHQY-UHFFFAOYSA-N
XLogP7.74
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 58445477
[2-(4,4-dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 89336716
bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
CID 159087695
[4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 59501854
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
[2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 58445451
[2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 118361824
4-O-[4-[[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 88877202
(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20705670
[2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 76625034
[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 123375810
[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate
CID 89222161

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (CID 59501868) is [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is CCOC(=O)C(C(=O)C(C)(C)C)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1.
What is the InChIKey of [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is ROVCTDFPUZCHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O7S2/c1-7-37-30(36)24(27(33)32(4,5)6)31-40-25-22(38-28(34)20-12-8-18(2)9-13-20)16-17-23(26(25)41-31)39-29(35)21-14-10-19(3)11-15-21/h16-21H,7-15H2,1-6H3.
What are the key properties of [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
[2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 602.82 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 59501868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).