[(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate

C52H71NO14S2 — CID 88877187

About [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate

[(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate (PubChem CID 88877187) has the molecular formula C52H71NO14S2 and a molecular weight of 998.27 g/mol. Its IUPAC name is [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 88877187
• Molecular Formula: C52H71NO14S2
• Molecular Weight: 998.27 g/mol
• Exact Mass: 997.43
• IUPAC Name: [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCC1COC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5OCC(CCCCCCOC(C)=O)CO5)CC4)c4c3S/C(=C(\C#N)C(=O)OCCC)S4)CC2)OC1
• InChI: InChI=1S/C52H71NO14S2/c1-4-26-61-49(58)41(29-53)52-68-45-42(66-47(56)37-16-20-39(21-17-37)50-62-30-35(31-63-50)14-10-6-8-12-27-59-34(3)54)24-25-43(46(45)69-52)67-48(57)38-18-22-40(23-19-38)51-64-32-36(33-65-51)15-11-7-9-13-28-60-44(55)5-2/h5,24-25,35-40,50-51H,2,4,6-23,26-28,30-33H2,1,3H3/b52-41+
• InChIKey: NAEABDUZUXHEAW-LHJAKGGUSA-N
• XLogP: 10.17
• TPSA: 192.21 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.27
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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 [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate (CID 88877187) is [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCC1COC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5OCC(CCCCCCOC(C)=O)CO5)CC4)c4c3S/C(=C(\C#N)C(=O)OCCC)S4)CC2)OC1.

What is the InChIKey of [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate?

The InChIKey is NAEABDUZUXHEAW-LHJAKGGUSA-N. The full InChI is InChI=1S/C52H71NO14S2/c1-4-26-61-49(58)41(29-53)52-68-45-42(66-47(56)37-16-20-39(21-17-37)50-62-30-35(31-63-50)14-10-6-8-12-27-59-34(3)54)24-25-43(46(45)69-52)67-48(57)38-18-22-40(23-19-38)51-64-32-36(33-65-51)15-11-7-9-13-28-60-44(55)5-2/h5,24-25,35-40,50-51H,2,4,6-23,26-28,30-33H2,1,3H3/b52-41+.

What are the key properties of [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate?

[(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate has a molecular weight of 998.27 g/mol, XLogP of 10.17, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88877187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).