1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C19H18F6O6 — CID 89093366

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F)C1CC=CCC1
InChIInChI=1S/C19H18F6O6/c20-18(21,22)17(19(23,24)25)31-16(28)11-9-6-8-10(11)15(27)30-13(8)12(9)29-14(26)7-4-2-1-3-5-7/h1-2,7-13,17H,3-6H2
InChIKeyKNQVTZKFEYNDOQ-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.10
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 89093366) has the molecular formula C19H18F6O6 and a molecular weight of 456.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID89093366
Molecular FormulaC19H18F6O6
Molecular Weight456.34 g/mol
Exact Mass456.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F)C1CC=CCC1
InChIInChI=1S/C19H18F6O6/c20-18(21,22)17(19(23,24)25)31-16(28)11-9-6-8-10(11)15(27)30-13(8)12(9)29-14(26)7-4-2-1-3-5-7/h1-2,7-13,17H,3-6H2
InChIKeyKNQVTZKFEYNDOQ-UHFFFAOYSA-N
XLogP3.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 123980689
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90834416
2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091853
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
cyclopentyl 2-(3-iodo-2,2-dimethylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118312703
2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89345042
(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 165109209
6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 156681644
2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992495
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
2,2,3,3,3-pentafluoropropyl 2-(7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918607
cyclohexyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59602241

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 89093366) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F)C1CC=CCC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is KNQVTZKFEYNDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6O6/c20-18(21,22)17(19(23,24)25)31-16(28)11-9-6-8-10(11)15(27)30-13(8)12(9)29-14(26)7-4-2-1-3-5-7/h1-2,7-13,17H,3-6H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 456.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 89093366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).