4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

C61H75NO21S2 — CID 156542050

IUPAC4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(OC(=O)C5CCC(C(=O)OCCCCOC(=O)C=C)CC5)CC4)c4c3SC(=C(C#N)C(=O)OCCOCCOC(=O)C=C)S4)CC2)CC1
InChIInChI=1S/C61H75NO21S2/c1-4-49(63)74-29-7-9-31-77-54(66)38-11-15-40(16-12-38)56(68)80-44-23-19-42(20-24-44)58(70)82-47-27-28-48(53-52(47)84-61(85-53)46(37-62)60(72)79-36-34-73-33-35-76-51(65)6-3)83-59(71)43-21-25-45(26-22-43)81-57(69)41-17-13-39(14-18-41)55(67)78-32-10-8-30-75-50(64)5-2/h4-6,27-28,38-45H,1-3,7-26,29-36H2
InChIKeySDJKPFHYRFTZQP-UHFFFAOYSA-N
MW1222.39 g/mol
LogP8.64
Rot. Bonds30

About 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (PubChem CID 156542050) has the molecular formula C61H75NO21S2 and a molecular weight of 1222.39 g/mol. Its IUPAC name is 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
PubChem CID156542050
Molecular FormulaC61H75NO21S2
Molecular Weight1222.39 g/mol
Exact Mass1221.43
IUPAC Name4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(OC(=O)C5CCC(C(=O)OCCCCOC(=O)C=C)CC5)CC4)c4c3SC(=C(C#N)C(=O)OCCOCCOC(=O)C=C)S4)CC2)CC1
InChIInChI=1S/C61H75NO21S2/c1-4-49(63)74-29-7-9-31-77-54(66)38-11-15-40(16-12-38)56(68)80-44-23-19-42(20-24-44)58(70)82-47-27-28-48(53-52(47)84-61(85-53)46(37-62)60(72)79-36-34-73-33-35-76-51(65)6-3)83-59(71)43-21-25-45(26-22-43)81-57(69)41-17-13-39(14-18-41)55(67)78-32-10-8-30-75-50(64)5-2/h4-6,27-28,38-45H,1-3,7-26,29-36H2
InChIKeySDJKPFHYRFTZQP-UHFFFAOYSA-N
XLogP8.64
TPSA296.02 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.39
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'}

Analyze 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-O-[4-[[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 140762035
4-O-[2-(1-cyano-2-methoxy-2-oxoethylidene)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118411155
4-O-[(2E)-2-[cyano(isocyano)methylidene]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 155644107
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 155644126
[(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
4-prop-2-enoyloxybutyl 4-[4-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 158087060
4-O-[2-[1-cyano-2-(3-hydroxy-3-methylbutoxy)-2-oxoethylidene]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291084
[4-[[(2E)-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-[4-(4-prop-2-enoyloxybutoxy)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-[5-(2-hydroperoxyethoxy)pent-1-en-2-yl]cyclohexane-1-carboxylate
CID 88910512
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 123149324
bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
CID 159087695

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (CID 156542050) is 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-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(OC(=O)C5CCC(C(=O)OCCCCOC(=O)C=C)CC5)CC4)c4c3SC(=C(C#N)C(=O)OCCOCCOC(=O)C=C)S4)CC2)CC1.
What is the InChIKey of 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is SDJKPFHYRFTZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H75NO21S2/c1-4-49(63)74-29-7-9-31-77-54(66)38-11-15-40(16-12-38)56(68)80-44-23-19-42(20-24-44)58(70)82-47-27-28-48(53-52(47)84-61(85-53)46(37-62)60(72)79-36-34-73-33-35-76-51(65)6-3)83-59(71)43-21-25-45(26-22-43)81-57(69)41-17-13-39(14-18-41)55(67)78-32-10-8-30-75-50(64)5-2/h4-6,27-28,38-45H,1-3,7-26,29-36H2.
What are the key properties of 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 1222.39 g/mol, XLogP of 8.64, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 156542050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).