3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C25H38O6 — CID 129085466

IUPAC3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(CC)(CC)C1CCCC1)C2
InChIInChI=1S/C25H38O6/c1-6-23(4,5)20(26)29-18-15-13-17-19(18)30-21(27)25(17,14-15)22(28)31-24(7-2,8-3)16-11-9-10-12-16/h15-19H,6-14H2,1-5H3
InChIKeyBSNQIJJXKOVBJN-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.58
Rot. Bonds8

About 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 129085466) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID129085466
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(CC)(CC)C1CCCC1)C2
InChIInChI=1S/C25H38O6/c1-6-23(4,5)20(26)29-18-15-13-17-19(18)30-21(27)25(17,14-15)22(28)31-24(7-2,8-3)16-11-9-10-12-16/h15-19H,6-14H2,1-5H3
InChIKeyBSNQIJJXKOVBJN-UHFFFAOYSA-N
XLogP4.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 58051936
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 130346237
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 118067372
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158417278
2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 155096205
icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 161072329
1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate)
CID 158561910
tris(4-butan-2-ylphenol);(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
CID 159465704
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 170089351
butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate)
CID 161123707

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 129085466) is 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(CC)(CC)C1CCCC1)C2.
What is the InChIKey of 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is BSNQIJJXKOVBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-6-23(4,5)20(26)29-18-15-13-17-19(18)30-21(27)25(17,14-15)22(28)31-24(7-2,8-3)16-11-9-10-12-16/h15-19H,6-14H2,1-5H3.
What are the key properties of 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 434.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 129085466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).