2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C17H24F2O6 — CID 122663896

IUPAC2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C(=O)OCC(C)(F)F)C2CC1OC2=O
InChIInChI=1S/C17H24F2O6/c1-5-16(2,3)15(22)25-12-6-9(10-7-11(12)24-14(10)21)13(20)23-8-17(4,18)19/h9-12H,5-8H2,1-4H3
InChIKeyXRMTVJWNAHTPNF-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.48
Rot. Bonds6

About 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 122663896) has the molecular formula C17H24F2O6 and a molecular weight of 362.37 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID122663896
Molecular FormulaC17H24F2O6
Molecular Weight362.37 g/mol
Exact Mass362.15
IUPAC Name2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C(=O)OCC(C)(F)F)C2CC1OC2=O
InChIInChI=1S/C17H24F2O6/c1-5-16(2,3)15(22)25-12-6-9(10-7-11(12)24-14(10)21)13(20)23-8-17(4,18)19/h9-12H,5-8H2,1-4H3
InChIKeyXRMTVJWNAHTPNF-UHFFFAOYSA-N
XLogP2.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

1,1,1-trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663900
(2,5-dihydroxy-2,5-dimethylhexan-3-yl) 4-(2-iodo-2-methylbutanoyl)oxy-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 129121855
methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 59222734
tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016
(8-ethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
CID 91363596
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 160650696
(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913
(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204018
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 122663896) is 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is CCC(C)(C)C(=O)OC1CC(C(=O)OCC(C)(F)F)C2CC1OC2=O.
What is the InChIKey of 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XRMTVJWNAHTPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O6/c1-5-16(2,3)15(22)25-12-6-9(10-7-11(12)24-14(10)21)13(20)23-8-17(4,18)19/h9-12H,5-8H2,1-4H3.
What are the key properties of 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 362.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 122663896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).