[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

C55H73NO16S2 — CID 88910512

IUPAC[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
SMILES[C-]#[N+]/C(C(=O)OC(C)C)=C1/Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(OC(=O)C4CCC(C(=C)CCCOCCOO)CC4)CC3)c2S1
InChIInChI=1S/C55H73NO16S2/c1-6-46(57)66-31-8-7-30-65-41-21-15-38(16-22-41)51(59)70-43-25-19-40(20-26-43)53(61)72-45-28-27-44(48-49(45)74-55(73-48)47(56-5)54(62)68-34(2)3)71-52(60)39-17-23-42(24-18-39)69-50(58)37-13-11-36(12-14-37)35(4)10-9-29-64-32-33-67-63/h6,27-28,34,36-43,63H,1,4,7-26,29-33H2,2-3H3/b55-47+
InChIKeyNURCWJVLOOMOQN-ZBELMLOASA-N
MW1068.31 g/mol
LogP10.67
Rot. Bonds25

About [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

[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 (PubChem CID 88910512) has the molecular formula C55H73NO16S2 and a molecular weight of 1068.31 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88910512
Molecular FormulaC55H73NO16S2
Molecular Weight1068.31 g/mol
Exact Mass1067.44
IUPAC Name[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
SMILES[C-]#[N+]/C(C(=O)OC(C)C)=C1/Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(OC(=O)C4CCC(C(=C)CCCOCCOO)CC4)CC3)c2S1
InChIInChI=1S/C55H73NO16S2/c1-6-46(57)66-31-8-7-30-65-41-21-15-38(16-22-41)51(59)70-43-25-19-40(20-26-43)53(61)72-45-28-27-44(48-49(45)74-55(73-48)47(56-5)54(62)68-34(2)3)71-52(60)39-17-23-42(24-18-39)69-50(58)37-13-11-36(12-14-37)35(4)10-9-29-64-32-33-67-63/h6,27-28,34,36-43,63H,1,4,7-26,29-33H2,2-3H3/b55-47+
InChIKeyNURCWJVLOOMOQN-ZBELMLOASA-N
XLogP10.67
TPSA210.08 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.31
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [C-]#[N+]/C(C(=O)OC(C)C)=C1/Sc2c(OC(=O)C3CCC(OC(=O)C4CCC(OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(OC(=O)C4CCC(C(=C)CCCOCCOO)CC4)CC3)c2S1.
What is the InChIKey of [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?
The InChIKey is NURCWJVLOOMOQN-ZBELMLOASA-N. The full InChI is InChI=1S/C55H73NO16S2/c1-6-46(57)66-31-8-7-30-65-41-21-15-38(16-22-41)51(59)70-43-25-19-40(20-26-43)53(61)72-45-28-27-44(48-49(45)74-55(73-48)47(56-5)54(62)68-34(2)3)71-52(60)39-17-23-42(24-18-39)69-50(58)37-13-11-36(12-14-37)35(4)10-9-29-64-32-33-67-63/h6,27-28,34,36-43,63H,1,4,7-26,29-33H2,2-3H3/b55-47+.
What are the key properties of [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?
[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 has a molecular weight of 1068.31 g/mol, XLogP of 10.67, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88910512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).