1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C20H18F6O6 — CID 59371047

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)C1CC2C=CC1C2
InChIInChI=1S/C20H18F6O6/c21-19(22,23)15(20(24,25)26)32-17(29)18-6-9-5-11(18)13(31-16(18)28)12(9)30-14(27)10-4-7-1-2-8(10)3-7/h1-2,7-13,15H,3-6H2
InChIKeyNQEJFHJYIIBGPR-UHFFFAOYSA-N
MW468.35 g/mol
LogP3.10
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 59371047) has the molecular formula C20H18F6O6 and a molecular weight of 468.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID59371047
Molecular FormulaC20H18F6O6
Molecular Weight468.35 g/mol
Exact Mass468.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)C1CC2C=CC1C2
InChIInChI=1S/C20H18F6O6/c21-19(22,23)15(20(24,25)26)32-17(29)18-6-9-5-11(18)13(31-16(18)28)12(9)30-14(27)10-4-7-1-2-8(10)3-7/h1-2,7-13,15H,3-6H2
InChIKeyNQEJFHJYIIBGPR-UHFFFAOYSA-N
XLogP3.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 59371047) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is O=C(OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)C1CC2C=CC1C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is NQEJFHJYIIBGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O6/c21-19(22,23)15(20(24,25)26)32-17(29)18-6-9-5-11(18)13(31-16(18)28)12(9)30-14(27)10-4-7-1-2-8(10)3-7/h1-2,7-13,15H,3-6H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 468.35 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-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 59371047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).