2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate

C17H17F6O6- — CID 177105951

IUPAC2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate
SMILESO=C([O-])C(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2
InChIInChI=1S/C17H18F6O6/c18-14(19)6-27-17(28-7-15(14,20)21)9-1-8-2-10(17)5-13(3-8,4-9)29-12(26)16(22,23)11(24)25/h8-10H,1-7H2,(H,24,25)/p-1
InChIKeyHRXOBEXHXOJRFY-UHFFFAOYSA-M
MW431.31 g/mol
LogP1.51
Rot. Bonds3

About 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate

2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate (PubChem CID 177105951) has the molecular formula C17H17F6O6- and a molecular weight of 431.31 g/mol. Its IUPAC name is 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate
PubChem CID177105951
Molecular FormulaC17H17F6O6-
Molecular Weight431.31 g/mol
Exact Mass431.09
IUPAC Name2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate
SMILESO=C([O-])C(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2
InChIInChI=1S/C17H18F6O6/c18-14(19)6-27-17(28-7-15(14,20)21)9-1-8-2-10(17)5-13(3-8,4-9)29-12(26)16(22,23)11(24)25/h8-10H,1-7H2,(H,24,25)/p-1
InChIKeyHRXOBEXHXOJRFY-UHFFFAOYSA-M
XLogP1.51
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate?
The IUPAC name of 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate (CID 177105951) is 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate?
The canonical SMILES for 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate is O=C([O-])C(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.
What is the InChIKey of 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate?
The InChIKey is HRXOBEXHXOJRFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18F6O6/c18-14(19)6-27-17(28-7-15(14,20)21)9-1-8-2-10(17)5-13(3-8,4-9)29-12(26)16(22,23)11(24)25/h8-10H,1-7H2,(H,24,25)/p-1.
What are the key properties of 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate?
2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate has a molecular weight of 431.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate is sourced from PubChem (CID 177105951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).