[2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C57H84O18 — CID 167629000

About [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

[2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 167629000) has the molecular formula C57H84O18 and a molecular weight of 1057.28 g/mol. Its IUPAC name is [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• PubChem CID: 167629000
• Molecular Formula: C57H84O18
• Molecular Weight: 1057.28 g/mol
• Exact Mass: 1056.57
• IUPAC Name: [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCC(=O)CCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCCOC1C2CC3CC(C2)C(=O)OC1C3
• InChI: InChI=1S/C21H30O7.C18H26O6.C18H28O5/c1-4-21(2,3)20(25)26-11-15(22)5-6-17(23)28-18-13-7-12-8-14(10-13)19(24)27-16(18)9-12;1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-18(2,3)17(20)22-6-5-21-15-12-7-11-8-13(10-12)16(19)23-14(15)9-11/h12-14,16,18H,4-11H2,1-3H3;10-13,15H,4-9H2,1-3H3;11-15H,4-10H2,1-3H3
• InChIKey: NNCLOCRAUHQFTG-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 236.70 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.28
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The IUPAC name of [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 167629000) is [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The canonical SMILES for [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)CCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCCOC1C2CC3CC(C2)C(=O)OC1C3.

What is the InChIKey of [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The InChIKey is NNCLOCRAUHQFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O7.C18H26O6.C18H28O5/c1-4-21(2,3)20(25)26-11-15(22)5-6-17(23)28-18-13-7-12-8-14(10-13)19(24)27-16(18)9-12;1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-18(2,3)17(20)22-6-5-21-15-12-7-11-8-13(10-12)16(19)23-14(15)9-11/h12-14,16,18H,4-11H2,1-3H3;10-13,15H,4-9H2,1-3H3;11-15H,4-10H2,1-3H3.

What are the key properties of [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

[2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 1057.28 g/mol, XLogP of 7.54, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 167629000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).