(1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C23H34O6 — CID 167594993

IUPAC(1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3COC(=O)C(C)(C)C)CCCC1
InChIInChI=1S/C23H34O6/c1-12(2)23(8-6-7-9-23)29-20(25)16-13-10-14-17(16)19(24)28-18(14)15(13)11-27-21(26)22(3,4)5/h12-18H,6-11H2,1-5H3
InChIKeyRAOGOHYSQUBYQW-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.51
Rot. Bonds5

About (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 167594993) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID167594993
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name(1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3COC(=O)C(C)(C)C)CCCC1
InChIInChI=1S/C23H34O6/c1-12(2)23(8-6-7-9-23)29-20(25)16-13-10-14-17(16)19(24)28-18(14)15(13)11-27-21(26)22(3,4)5/h12-18H,6-11H2,1-5H3
InChIKeyRAOGOHYSQUBYQW-UHFFFAOYSA-N
XLogP3.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-propan-2-ylcyclohexyl) 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 169076978
(1-propan-2-ylcyclopentyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372759
methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 134565419
(1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372776
(1-ethylcyclopentyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59170530
(1-methylcyclopentyl) 2-methoxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118563675
(1-tert-butylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372770
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate
CID 154598390
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
CID 149113185
CID 149113185
2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88942340

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 167594993) is (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3COC(=O)C(C)(C)C)CCCC1.
What is the InChIKey of (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is RAOGOHYSQUBYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-12(2)23(8-6-7-9-23)29-20(25)16-13-10-14-17(16)19(24)28-18(14)15(13)11-27-21(26)22(3,4)5/h12-18H,6-11H2,1-5H3.
What are the key properties of (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 167594993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).