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

C14H16F2O7 — CID 59616290

IUPAC2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(F)(F)C(=O)OCCOC(=O)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C14H16F2O7/c1-14(15,16)13(20)22-3-2-21-11(18)7-5-4-6-8(7)12(19)23-10(6)9(5)17/h5-10,17H,2-4H2,1H3
InChIKeyUXQDLBHZVVXWMA-UHFFFAOYSA-N
MW334.27 g/mol
LogP-0.10
Rot. Bonds5

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

2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59616290) has the molecular formula C14H16F2O7 and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59616290
Molecular FormulaC14H16F2O7
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC Name2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(F)(F)C(=O)OCCOC(=O)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C14H16F2O7/c1-14(15,16)13(20)22-3-2-21-11(18)7-5-4-6-8(7)12(19)23-10(6)9(5)17/h5-10,17H,2-4H2,1H3
InChIKeyUXQDLBHZVVXWMA-UHFFFAOYSA-N
XLogP-0.10
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59616290) is 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(F)(F)C(=O)OCCOC(=O)C1C2CC3C(OC(=O)C31)C2O.
What is the InChIKey of 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is UXQDLBHZVVXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O7/c1-14(15,16)13(20)22-3-2-21-11(18)7-5-4-6-8(7)12(19)23-10(6)9(5)17/h5-10,17H,2-4H2,1H3.
What are the key properties of 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 334.27 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropanoyloxy)ethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59616290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).