[5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate

C76H106Cl3N3O27 — CID 123708885

About [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate

[5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate (PubChem CID 123708885) has the molecular formula C76H106Cl3N3O27 and a molecular weight of 1600.04 g/mol. Its IUPAC name is [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate.

Molecular Properties

• Compound Name: [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate
• PubChem CID: 123708885
• Molecular Formula: C76H106Cl3N3O27
• Molecular Weight: 1600.04 g/mol
• Exact Mass: 1597.61
• IUPAC Name: [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate
• SMILES: CC(C)COC1COCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C2COCC(O)C(Oc3cccc(Cl)c3)C(C)OC2=O)C2COCC(Oc3cccc(Cl)c3)C(O)C(C)OC2=O)C(=O)OC(C)C1Oc1cccc(Cl)c1
• InChI: InChI=1S/C76H106Cl3N3O27/c1-43(2)36-97-58-42-96-39-55(64(87)100-46(5)61(58)103-52-28-22-25-49(79)35-52)81(66(89)105-72(9,10)11)68(91)107-74(14,15)30-32-76(18,19)109-70(93)82(54-38-95-41-57(59(84)44(3)98-62(54)85)101-50-26-20-23-47(77)33-50)69(92)108-75(16,17)31-29-73(12,13)106-67(90)80(65(88)104-71(6,7)8)53-37-94-40-56(83)60(45(4)99-63(53)86)102-51-27-21-24-48(78)34-51/h20-28,33-35,43-46,53-61,83-84H,29-32,36-42H2,1-19H3
• InChIKey: WBMFKQPWOCOFDI-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 351.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.04
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate?

The IUPAC name of [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate (CID 123708885) is [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate.

What is the SMILES notation for [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate?

The canonical SMILES for [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate is CC(C)COC1COCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C2COCC(O)C(Oc3cccc(Cl)c3)C(C)OC2=O)C2COCC(Oc3cccc(Cl)c3)C(O)C(C)OC2=O)C(=O)OC(C)C1Oc1cccc(Cl)c1.

What is the InChIKey of [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate?

The InChIKey is WBMFKQPWOCOFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H106Cl3N3O27/c1-43(2)36-97-58-42-96-39-55(64(87)100-46(5)61(58)103-52-28-22-25-49(79)35-52)81(66(89)105-72(9,10)11)68(91)107-74(14,15)30-32-76(18,19)109-70(93)82(54-38-95-41-57(59(84)44(3)98-62(54)85)101-50-26-20-23-47(77)33-50)69(92)108-75(16,17)31-29-73(12,13)106-67(90)80(65(88)104-71(6,7)8)53-37-94-40-56(83)60(45(4)99-63(53)86)102-51-27-21-24-48(78)34-51/h20-28,33-35,43-46,53-61,83-84H,29-32,36-42H2,1-19H3.

What are the key properties of [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate?

[5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate has a molecular weight of 1600.04 g/mol, XLogP of 13.04, 22 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 123708885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).