1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate

C14H16F6O5 — CID 88905627

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate
SMILESCC1(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC2CCC1C2O
InChIInChI=1S/C14H16F6O5/c1-12(2)5-3-4-6(8(5)21)24-9(22)7(12)10(23)25-11(13(15,16)17)14(18,19)20/h5-8,11,21H,3-4H2,1-2H3
InChIKeyXCIFBUYZZSLSMI-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.36
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate (PubChem CID 88905627) has the molecular formula C14H16F6O5 and a molecular weight of 378.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate
PubChem CID88905627
Molecular FormulaC14H16F6O5
Molecular Weight378.27 g/mol
Exact Mass378.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate
SMILESCC1(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC2CCC1C2O
InChIInChI=1S/C14H16F6O5/c1-12(2)5-3-4-6(8(5)21)24-9(22)7(12)10(23)25-11(13(15,16)17)14(18,19)20/h5-8,11,21H,3-4H2,1-2H3
InChIKeyXCIFBUYZZSLSMI-UHFFFAOYSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate (CID 88905627) is 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate is CC1(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC2CCC1C2O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate?
The InChIKey is XCIFBUYZZSLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O5/c1-12(2)5-3-4-6(8(5)21)24-9(22)7(12)10(23)25-11(13(15,16)17)14(18,19)20/h5-8,11,21H,3-4H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate has a molecular weight of 378.27 g/mol, XLogP of 2.36, 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 9-hydroxy-5,5-dimethyl-3-oxo-2-oxabicyclo[4.2.1]nonane-4-carboxylate is sourced from PubChem (CID 88905627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).