methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H22O8 — CID 59302178

IUPACmethoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC
InChIInChI=1S/C16H22O8/c1-5-16(2,3)15(19)24-12-9-7(13(17)21-6-20-4)8-10(22-9)11(12)23-14(8)18/h7-12H,5-6H2,1-4H3
InChIKeyPAAZYXYKKUVLIZ-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.42
Rot. Bonds6

About methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59302178) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59302178
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Namemethoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC
InChIInChI=1S/C16H22O8/c1-5-16(2,3)15(19)24-12-9-7(13(17)21-6-20-4)8-10(22-9)11(12)23-14(8)18/h7-12H,5-6H2,1-4H3
InChIKeyPAAZYXYKKUVLIZ-UHFFFAOYSA-N
XLogP0.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59302178) is methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC.
What is the InChIKey of methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is PAAZYXYKKUVLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-5-16(2,3)15(19)24-12-9-7(13(17)21-6-20-4)8-10(22-9)11(12)23-14(8)18/h7-12H,5-6H2,1-4H3.
What are the key properties of methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 342.34 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59302178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).