1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate

C11H10F6O5 — CID 88578916

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate
SMILESO=C1CC2CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(O1)C2O
InChIInChI=1S/C11H10F6O5/c12-10(13,14)9(11(15,16)17)22-8(20)4-1-3-2-5(18)21-7(4)6(3)19/h3-4,6-7,9,19H,1-2H2
InChIKeyDYCTURAXBFBUIZ-UHFFFAOYSA-N
MW336.18 g/mol
LogP1.34
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 88578916) has the molecular formula C11H10F6O5 and a molecular weight of 336.18 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate
PubChem CID88578916
Molecular FormulaC11H10F6O5
Molecular Weight336.18 g/mol
Exact Mass336.04
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate
SMILESO=C1CC2CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(O1)C2O
InChIInChI=1S/C11H10F6O5/c12-10(13,14)9(11(15,16)17)22-8(20)4-1-3-2-5(18)21-7(4)6(3)19/h3-4,6-7,9,19H,1-2H2
InChIKeyDYCTURAXBFBUIZ-UHFFFAOYSA-N
XLogP1.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate (CID 88578916) is 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate is O=C1CC2CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(O1)C2O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is DYCTURAXBFBUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O5/c12-10(13,14)9(11(15,16)17)22-8(20)4-1-3-2-5(18)21-7(4)6(3)19/h3-4,6-7,9,19H,1-2H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 336.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 88578916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).