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

C15H20O8 — CID 59302182

IUPACmethoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC
InChIInChI=1S/C15H20O8/c1-4-6(2)13(16)22-11-9-7(14(17)20-5-19-3)8-10(21-9)12(11)23-15(8)18/h6-12H,4-5H2,1-3H3
InChIKeyPOLRWYCHRGHPJG-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.03
Rot. Bonds6

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

methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59302182) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59302182
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Namemethoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC
InChIInChI=1S/C15H20O8/c1-4-6(2)13(16)22-11-9-7(14(17)20-5-19-3)8-10(21-9)12(11)23-15(8)18/h6-12H,4-5H2,1-3H3
InChIKeyPOLRWYCHRGHPJG-UHFFFAOYSA-N
XLogP0.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.03
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-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59302182) is methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCOC.
What is the InChIKey of methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is POLRWYCHRGHPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8/c1-4-6(2)13(16)22-11-9-7(14(17)20-5-19-3)8-10(21-9)12(11)23-15(8)18/h6-12H,4-5H2,1-3H3.
What are the key properties of methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59302182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).