[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H21F5O5 — CID 59310449

IUPAC[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OC1(C(F)(F)F)OCC(OC(=O)C2CC3C=CC2C3)C1(F)F
InChIInChI=1S/C18H21F5O5/c1-15(2,3)14(25)28-17(18(21,22)23)16(19,20)12(8-26-17)27-13(24)11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3
InChIKeyQVLALQWJOREJEL-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.62
Rot. Bonds3

About [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59310449) has the molecular formula C18H21F5O5 and a molecular weight of 412.35 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59310449
Molecular FormulaC18H21F5O5
Molecular Weight412.35 g/mol
Exact Mass412.13
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OC1(C(F)(F)F)OCC(OC(=O)C2CC3C=CC2C3)C1(F)F
InChIInChI=1S/C18H21F5O5/c1-15(2,3)14(25)28-17(18(21,22)23)16(19,20)12(8-26-17)27-13(24)11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3
InChIKeyQVLALQWJOREJEL-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59310449) is [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)C(=O)OC1(C(F)(F)F)OCC(OC(=O)C2CC3C=CC2C3)C1(F)F.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QVLALQWJOREJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O5/c1-15(2,3)14(25)28-17(18(21,22)23)16(19,20)12(8-26-17)27-13(24)11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 412.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59310449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).