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 prop-2-enoate

C63H77NO15S — CID 153475967

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 prop-2-enoate

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 prop-2-enoate (PubChem CID 153475967) has the molecular formula C63H77NO15S and a molecular weight of 1120.37 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 prop-2-enoate.

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 prop-2-enoate
• PubChem CID: 153475967
• Molecular Formula: C63H77NO15S
• Molecular Weight: 1120.37 g/mol
• Exact Mass: 1119.50
• 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 prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OOCC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1
• InChI: InChI=1S/C63H77NO15S/c1-5-57(65)71-35-13-9-7-11-33-69-49-25-23-47(24-26-49)60(76-67)46-19-15-45(16-20-46)41-74-79-54-32-31-52(62-59(54)64-63(80-62)56-39-53-43(4)37-42(3)38-55(53)75-56)61(77-68)48-21-17-44(18-22-48)40-73-78-51-29-27-50(28-30-51)70-34-12-8-10-14-36-72-58(66)6-2/h5-6,23-32,37-39,44-46,48,60-61,67-68H,1-2,7-22,33-36,40-41H2,3-4H3
• InChIKey: XJQJANVVBRXEHP-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 192.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.37
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 prop-2-enoate?

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 prop-2-enoate (CID 153475967) 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 prop-2-enoate.

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 prop-2-enoate?

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 prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OOCC4CCC(C(OO)c5ccc(OCCCCCCOC(=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 prop-2-enoate?

The InChIKey is XJQJANVVBRXEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77NO15S/c1-5-57(65)71-35-13-9-7-11-33-69-49-25-23-47(24-26-49)60(76-67)46-19-15-45(16-20-46)41-74-79-54-32-31-52(62-59(54)64-63(80-62)56-39-53-43(4)37-42(3)38-55(53)75-56)61(77-68)48-21-17-44(18-22-48)40-73-78-51-29-27-50(28-30-51)70-34-12-8-10-14-36-72-58(66)6-2/h5-6,23-32,37-39,44-46,48,60-61,67-68H,1-2,7-22,33-36,40-41H2,3-4H3.

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 prop-2-enoate?

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 prop-2-enoate has a molecular weight of 1120.37 g/mol, XLogP of 15.36, 33 rotatable bonds, 2 hydrogen bond donors, and 17 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 prop-2-enoate is sourced from PubChem (CID 153475967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).