6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate

C66H81NO17S — CID 153475961

About 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate

6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate (PubChem CID 153475961) has the molecular formula C66H81NO17S and a molecular weight of 1192.43 g/mol. Its IUPAC name is 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate.

Molecular Properties

• Compound Name: 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate
• PubChem CID: 153475961
• Molecular Formula: C66H81NO17S
• Molecular Weight: 1192.43 g/mol
• Exact Mass: 1191.52
• IUPAC Name: 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OOCC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)CCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1
• InChI: InChI=1S/C66H81NO17S/c1-5-59(68)75-36-13-9-7-12-35-74-52-27-29-53(30-28-52)83-78-42-46-17-21-50(22-18-46)64(82-72)54-31-32-56(62-65(54)85-66(67-62)58-41-55-45(4)39-44(3)40-57(55)80-58)84-79-43-47-15-19-48(20-16-47)63(81-71)49-23-25-51(26-24-49)73-34-11-8-10-14-37-76-61(70)33-38-77-60(69)6-2/h5-6,23-32,39-41,46-48,50,63-64,71-72H,1-2,7-22,33-38,42-43H2,3-4H3
• InChIKey: VNGYJSKZSYIIQY-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 219.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.43
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate?

The IUPAC name of 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate (CID 153475961) is 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate.

What is the SMILES notation for 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate?

The canonical SMILES for 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate is C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OOCC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)CCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1.

What is the InChIKey of 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate?

The InChIKey is VNGYJSKZSYIIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H81NO17S/c1-5-59(68)75-36-13-9-7-12-35-74-52-27-29-53(30-28-52)83-78-42-46-17-21-50(22-18-46)64(82-72)54-31-32-56(62-65(54)85-66(67-62)58-41-55-45(4)39-44(3)40-57(55)80-58)84-79-43-47-15-19-48(20-16-47)63(81-71)49-23-25-51(26-24-49)73-34-11-8-10-14-37-76-61(70)33-38-77-60(69)6-2/h5-6,23-32,39-41,46-48,50,63-64,71-72H,1-2,7-22,33-38,42-43H2,3-4H3.

What are the key properties of 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate?

6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate has a molecular weight of 1192.43 g/mol, XLogP of 15.29, 36 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]peroxymethyl]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate is sourced from PubChem (CID 153475961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).