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

C59H71NO20S2 — CID 140762035

IUPAC4-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
SMILES[C-]#[N+]C(C(=O)OCCOC(=O)C=C)=C1Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1
InChIInChI=1S/C59H71NO20S2/c1-5-46(61)71-30-8-10-32-74-52(64)36-12-16-38(17-13-36)54(66)77-42-24-20-40(21-25-42)56(68)79-44-28-29-45(51-50(44)81-59(82-51)49(60-4)58(70)76-35-34-73-48(63)7-3)80-57(69)41-22-26-43(27-23-41)78-55(67)39-18-14-37(15-19-39)53(65)75-33-11-9-31-72-47(62)6-2/h5-7,28-29,36-43H,1-3,8-27,30-35H2
InChIKeyFAMFXRTUVRECDH-UHFFFAOYSA-N
MW1178.34 g/mol
LogP8.98
Rot. Bonds27

About 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

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 (PubChem CID 140762035) has the molecular formula C59H71NO20S2 and a molecular weight of 1178.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID140762035
Molecular FormulaC59H71NO20S2
Molecular Weight1178.34 g/mol
Exact Mass1177.40
IUPAC Name4-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
SMILES[C-]#[N+]C(C(=O)OCCOC(=O)C=C)=C1Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1
InChIInChI=1S/C59H71NO20S2/c1-5-46(61)71-30-8-10-32-74-52(64)36-12-16-38(17-13-36)54(66)77-42-24-20-40(21-25-42)56(68)79-44-28-29-45(51-50(44)81-59(82-51)49(60-4)58(70)76-35-34-73-48(63)7-3)80-57(69)41-22-26-43(27-23-41)78-55(67)39-18-14-37(15-19-39)53(65)75-33-11-9-31-72-47(62)6-2/h5-7,28-29,36-43H,1-3,8-27,30-35H2
InChIKeyFAMFXRTUVRECDH-UHFFFAOYSA-N
XLogP8.98
TPSA267.36 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.34
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[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
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-[[(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-[(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
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-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-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
bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
CID 159087695
[(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate
CID 140840778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C(C(=O)OCCOC(=O)C=C)=C1Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(OC(=O)C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1.
What is the InChIKey of 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?
The InChIKey is FAMFXRTUVRECDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71NO20S2/c1-5-46(61)71-30-8-10-32-74-52(64)36-12-16-38(17-13-36)54(66)77-42-24-20-40(21-25-42)56(68)79-44-28-29-45(51-50(44)81-59(82-51)49(60-4)58(70)76-35-34-73-48(63)7-3)80-57(69)41-22-26-43(27-23-41)78-55(67)39-18-14-37(15-19-39)53(65)75-33-11-9-31-72-47(62)6-2/h5-7,28-29,36-43H,1-3,8-27,30-35H2.
What are the key properties of 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?
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 has a molecular weight of 1178.34 g/mol, XLogP of 8.98, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140762035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).