methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C14H16F2O7 — CID 58114700

IUPACmethoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F
InChIInChI=1S/C14H16F2O7/c1-14(15,16)13(19)23-10-5-3-6-8(12(18)22-9(6)10)7(5)11(17)21-4-20-2/h5-10H,3-4H2,1-2H3
InChIKeyJMTYJCKYHBVYRG-UHFFFAOYSA-N
MW334.27 g/mol
LogP0.51
Rot. Bonds5

About methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58114700) has the molecular formula C14H16F2O7 and a molecular weight of 334.27 g/mol. Its IUPAC name is methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58114700
Molecular FormulaC14H16F2O7
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC Namemethoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F
InChIInChI=1S/C14H16F2O7/c1-14(15,16)13(19)23-10-5-3-6-8(12(18)22-9(6)10)7(5)11(17)21-4-20-2/h5-10H,3-4H2,1-2H3
InChIKeyJMTYJCKYHBVYRG-UHFFFAOYSA-N
XLogP0.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58114700) is methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is COCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.
What is the InChIKey of methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JMTYJCKYHBVYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O7/c1-14(15,16)13(19)23-10-5-3-6-8(12(18)22-9(6)10)7(5)11(17)21-4-20-2/h5-10H,3-4H2,1-2H3.
What are the key properties of methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 334.27 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58114700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).