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

C44H55NO12S2 — CID 88877202

About 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

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 (PubChem CID 88877202) has the molecular formula C44H55NO12S2 and a molecular weight of 854.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 88877202
• Molecular Formula: C44H55NO12S2
• Molecular Weight: 854.05 g/mol
• Exact Mass: 853.32
• IUPAC Name: 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
• SMILES: C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C)CC4)c4c3S/C(=C(\C#N)C(=O)OCCCC)S4)CC2)CC1
• InChI: InChI=1S/C44H55NO12S2/c1-4-6-23-54-43(51)33(26-45)44-58-37-34(56-41(49)29-11-9-27(3)10-12-29)21-22-35(38(37)59-44)57-42(50)31-17-19-32(20-18-31)55-40(48)30-15-13-28(14-16-30)39(47)53-25-8-7-24-52-36(46)5-2/h5,21-22,27-32H,2,4,6-20,23-25H2,1,3H3/b44-33+
• InChIKey: KAOXCLOPNFRYOW-HCAAEISRSA-N
• XLogP: 8.56
• TPSA: 181.59 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.05
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C)CC4)c4c3S/C(=C(\C#N)C(=O)OCCCC)S4)CC2)CC1.

What is the InChIKey of 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?

The InChIKey is KAOXCLOPNFRYOW-HCAAEISRSA-N. The full InChI is InChI=1S/C44H55NO12S2/c1-4-6-23-54-43(51)33(26-45)44-58-37-34(56-41(49)29-11-9-27(3)10-12-29)21-22-35(38(37)59-44)57-42(50)31-17-19-32(20-18-31)55-40(48)30-15-13-28(14-16-30)39(47)53-25-8-7-24-52-36(46)5-2/h5,21-22,27-32H,2,4,6-20,23-25H2,1,3H3/b44-33+.

What are the key properties of 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?

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 has a molecular weight of 854.05 g/mol, XLogP of 8.56, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 88877202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).