(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H32O6 — CID 167694508

IUPAC(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1CCCC1OC(=O)C1C2CC3C1C(=O)OC3(COC(=O)C(C)(C)C)C2
InChIInChI=1S/C22H32O6/c1-5-12-7-6-8-15(12)27-18(23)16-13-9-14-17(16)19(24)28-22(14,10-13)11-26-20(25)21(2,3)4/h12-17H,5-11H2,1-4H3
InChIKeyZFQBUDOVXIJXEL-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.27
Rot. Bonds5

About (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 167694508) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID167694508
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1CCCC1OC(=O)C1C2CC3C1C(=O)OC3(COC(=O)C(C)(C)C)C2
InChIInChI=1S/C22H32O6/c1-5-12-7-6-8-15(12)27-18(23)16-13-9-14-17(16)19(24)28-22(14,10-13)11-26-20(25)21(2,3)4/h12-17H,5-11H2,1-4H3
InChIKeyZFQBUDOVXIJXEL-UHFFFAOYSA-N
XLogP3.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167694507
(2-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 71099066
methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 174259962
7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
CID 174909794
1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
CID 156522528
(2-ethylcyclohexyl) 2-aminopropanoate
CID 61277036
(2-ethylcyclohexyl) 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
CID 102629636
(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98514125
(2-ethylcyclohexyl) 3-aminothiophene-2-carboxylate
CID 61308692
(2-ethylcyclohexyl) (2S)-piperidine-2-carboxylate
CID 66263376
(2-ethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446967
[2-(aminomethyl)cyclopentyl] methyl carbonate
CID 79336951

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 167694508) is (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1CCCC1OC(=O)C1C2CC3C1C(=O)OC3(COC(=O)C(C)(C)C)C2.
What is the InChIKey of (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is ZFQBUDOVXIJXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-5-12-7-6-8-15(12)27-18(23)16-13-9-14-17(16)19(24)28-22(14,10-13)11-26-20(25)21(2,3)4/h12-17H,5-11H2,1-4H3.
What are the key properties of (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 392.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 167694508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).