[(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate

C15H22O4 — CID 10912457

IUPAC[(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1C(=O)[C@@H]2O[C@@H]2[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C15H22O4/c1-14(2,3)13(17)18-6-7-8-9(15(8,4)5)11-12(19-11)10(7)16/h7-9,11-12H,6H2,1-5H3/t7-,8-,9-,11+,12-/m0/s1
InChIKeyHSDPJCUCVLCZOT-VXIZUSDNSA-N
MW266.34 g/mol
LogP1.81
Rot. Bonds2

About [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate

[(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10912457) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID10912457
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1C(=O)[C@@H]2O[C@@H]2[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C15H22O4/c1-14(2,3)13(17)18-6-7-8-9(15(8,4)5)11-12(19-11)10(7)16/h7-9,11-12H,6H2,1-5H3/t7-,8-,9-,11+,12-/m0/s1
InChIKeyHSDPJCUCVLCZOT-VXIZUSDNSA-N
XLogP1.81
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate
CID 53304975
[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
CID 147288997
[(1S,2S,5S)-6,7-dichloro-3,4-dioxo-2-bicyclo[3.2.0]heptanyl]methyl 2,2-dimethylpropanoate
CID 101220785
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
[(1S,2S,5S,7S)-7-(2,2-dimethylpropanoyloxy)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102475111
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10891854
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
[(1R,2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697316
[(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10868345

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate (CID 10912457) is [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1C(=O)[C@@H]2O[C@@H]2[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HSDPJCUCVLCZOT-VXIZUSDNSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2,3)13(17)18-6-7-8-9(15(8,4)5)11-12(19-11)10(7)16/h7-9,11-12H,6H2,1-5H3/t7-,8-,9-,11+,12-/m0/s1.
What are the key properties of [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate?
[(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 266.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6R,7R)-8,8-dimethyl-5-oxo-3-oxatricyclo[5.1.0.02,4]octan-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10912457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).