2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate

C26H42O7 — CID 134171363

IUPAC2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCOC(=O)COC12CC3CC(C1)OC(=O)C(C3)C2)C(C)(C)C
InChIInChI=1S/C26H42O7/c1-23(2,3)16-25(7,24(4,5)6)22(29)31-9-8-30-20(27)15-32-26-12-17-10-18(13-26)21(28)33-19(11-17)14-26/h17-19H,8-16H2,1-7H3
InChIKeySQDDCUNYICKDPG-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.45
Rot. Bonds8

About 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate

2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 134171363) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID134171363
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCOC(=O)COC12CC3CC(C1)OC(=O)C(C3)C2)C(C)(C)C
InChIInChI=1S/C26H42O7/c1-23(2,3)16-25(7,24(4,5)6)22(29)31-9-8-30-20(27)15-32-26-12-17-10-18(13-26)21(28)33-19(11-17)14-26/h17-19H,8-16H2,1-7H3
InChIKeySQDDCUNYICKDPG-UHFFFAOYSA-N
XLogP4.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 159786177
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
CID 158446755
1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
CID 88899734
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
CID 90180568
[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 121355182
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
CID 168744069
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
CID 88899775
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2,2-dimethylbutanoate;[2-oxo-2-(5-oxooxolan-3-yl)oxyethyl] 2,2-dimethylbutanoate
CID 158862008
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 134171363) is 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCOC(=O)COC12CC3CC(C1)OC(=O)C(C3)C2)C(C)(C)C.
What is the InChIKey of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is SQDDCUNYICKDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O7/c1-23(2,3)16-25(7,24(4,5)6)22(29)31-9-8-30-20(27)15-32-26-12-17-10-18(13-26)21(28)33-19(11-17)14-26/h17-19H,8-16H2,1-7H3.
What are the key properties of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 466.62 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 134171363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).