[4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate

C55H69NO17S2 — CID 76621454

About [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate

[4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate (PubChem CID 76621454) has the molecular formula C55H69NO17S2 and a molecular weight of 1080.28 g/mol. Its IUPAC name is [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate
• PubChem CID: 76621454
• Molecular Formula: C55H69NO17S2
• Molecular Weight: 1080.28 g/mol
• Exact Mass: 1079.40
• IUPAC Name: [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate
• SMILES: [C-]#[N+]C(C(=O)OCC)=C1Sc2c(OC(=O)C3CCC(OC(=O)C(=O)C4CCC(OCCCCC(=O)OC=C)CC4)CC3)ccc(OC(=O)C3CCC(OC(=O)C4CCC(OCCCCOC(=O)C=C)CC4)CC3)c2S1
• InChI: InChI=1S/C55H69NO17S2/c1-5-44(57)69-33-11-10-32-68-39-23-15-35(16-24-39)50(60)70-40-25-17-36(18-26-40)51(61)72-42-29-30-43(49-48(42)74-55(75-49)46(56-4)53(63)66-7-3)73-52(62)37-19-27-41(28-20-37)71-54(64)47(59)34-13-21-38(22-14-34)67-31-9-8-12-45(58)65-6-2/h5-6,29-30,34-41H,1-2,7-28,31-33H2,3H3
• InChIKey: LZKNHILJAYLXEC-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 223.99 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.28
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate?

The IUPAC name of [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate (CID 76621454) is [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate?

The canonical SMILES for [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate is [C-]#[N+]C(C(=O)OCC)=C1Sc2c(OC(=O)C3CCC(OC(=O)C(=O)C4CCC(OCCCCC(=O)OC=C)CC4)CC3)ccc(OC(=O)C3CCC(OC(=O)C4CCC(OCCCCOC(=O)C=C)CC4)CC3)c2S1.

What is the InChIKey of [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate?

The InChIKey is LZKNHILJAYLXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69NO17S2/c1-5-44(57)69-33-11-10-32-68-39-23-15-35(16-24-39)50(60)70-40-25-17-36(18-26-40)51(61)72-42-29-30-43(49-48(42)74-55(75-49)46(56-4)53(63)66-7-3)73-52(62)37-19-27-41(28-20-37)71-54(64)47(59)34-13-21-38(22-14-34)67-31-9-8-12-45(58)65-6-2/h5-6,29-30,34-41H,1-2,7-28,31-33H2,3H3.

What are the key properties of [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate?

[4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate has a molecular weight of 1080.28 g/mol, XLogP of 9.64, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 76621454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).