1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate

C24H34O8 — CID 118084913

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C24H34O8/c1-4-24(2,3)23(28)30-10-9-29-20(25)14-7-5-6-8-15(14)21(26)31-18-13-11-16-17(12-13)22(27)32-19(16)18/h13-19H,4-12H2,1-3H3
InChIKeyYPRNAEZNCBXYKW-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.81
Rot. Bonds8

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate (PubChem CID 118084913) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
PubChem CID118084913
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C24H34O8/c1-4-24(2,3)23(28)30-10-9-29-20(25)14-7-5-6-8-15(14)21(26)31-18-13-11-16-17(12-13)22(27)32-19(16)18/h13-19H,4-12H2,1-3H3
InChIKeyYPRNAEZNCBXYKW-UHFFFAOYSA-N
XLogP2.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butoxy]ethyl 2,2-dimethylbutanoate
CID 59866988
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate
CID 140618189
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate
CID 140620807
acetic acid;cyclohexyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 161073621
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123242779
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 158531033
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360
1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;3-[methoxy(dimethyl)silyl]propyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 157391859
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate (CID 118084913) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate is CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate?
The InChIKey is YPRNAEZNCBXYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8/c1-4-24(2,3)23(28)30-10-9-29-20(25)14-7-5-6-8-15(14)21(26)31-18-13-11-16-17(12-13)22(27)32-19(16)18/h13-19H,4-12H2,1-3H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate has a molecular weight of 450.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 118084913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).