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

C15H20O7 — CID 20632592

IUPACmethyl 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)OC
InChIInChI=1S/C15H20O7/c1-5-15(2,3)14(18)22-11-8-6(12(16)19-4)7-9(20-8)10(11)21-13(7)17/h6-11H,5H2,1-4H3
InChIKeyFMMPRGIUQUZGBK-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.45
Rot. Bonds4

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

methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 20632592) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID20632592
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namemethyl 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)OC
InChIInChI=1S/C15H20O7/c1-5-15(2,3)14(18)22-11-8-6(12(16)19-4)7-9(20-8)10(11)21-13(7)17/h6-11H,5H2,1-4H3
InChIKeyFMMPRGIUQUZGBK-UHFFFAOYSA-N
XLogP0.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 20632592) is methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 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)OC.
What is the InChIKey of methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is FMMPRGIUQUZGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-5-15(2,3)14(18)22-11-8-6(12(16)19-4)7-9(20-8)10(11)21-13(7)17/h6-11H,5H2,1-4H3.
What are the key properties of methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 20632592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).