2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate

C15H20F2O5 — CID 121370961

IUPAC2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCOC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C15H20F2O5/c1-15(16,17)14(19)21-3-2-20-12-9-4-8-5-10(7-9)13(18)22-11(12)6-8/h8-12H,2-7H2,1H3
InChIKeyJBGPQTYVWPAHQL-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.93
Rot. Bonds5

About 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate

2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate (PubChem CID 121370961) has the molecular formula C15H20F2O5 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate
PubChem CID121370961
Molecular FormulaC15H20F2O5
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCOC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C15H20F2O5/c1-15(16,17)14(19)21-3-2-20-12-9-4-8-5-10(7-9)13(18)22-11(12)6-8/h8-12H,2-7H2,1H3
InChIKeyJBGPQTYVWPAHQL-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate?
The IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate (CID 121370961) is 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate?
The canonical SMILES for 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCOC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate?
The InChIKey is JBGPQTYVWPAHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5/c1-15(16,17)14(19)21-3-2-20-12-9-4-8-5-10(7-9)13(18)22-11(12)6-8/h8-12H,2-7H2,1H3.
What are the key properties of 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate?
2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate has a molecular weight of 318.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 121370961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).