[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C23H36O9 — CID 90966072

About [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 90966072) has the molecular formula C23H36O9 and a molecular weight of 456.53 g/mol. Its IUPAC name is [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 90966072
• Molecular Formula: C23H36O9
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.24
• IUPAC Name: [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: CC(C)(C)CC(C)(C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)C(C)(C)C
• InChI: InChI=1S/C23H36O9/c1-20(2,3)11-23(9,21(4,5)6)19(26)27-10-12(24)28-15-13-14(29-17(15)25)16-18(30-13)32-22(7,8)31-16/h13-16,18H,10-11H2,1-9H3
• InChIKey: UMQHHJMPMPZAQS-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 90966072) is [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)C(C)(C)C.

What is the InChIKey of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is UMQHHJMPMPZAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O9/c1-20(2,3)11-23(9,21(4,5)6)19(26)27-10-12(24)28-15-13-14(29-17(15)25)16-18(30-13)32-22(7,8)31-16/h13-16,18H,10-11H2,1-9H3.

What are the key properties of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 456.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 90966072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).