[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H17F5O6 — CID 59310537

IUPAC[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1(C(F)(F)F)OC(COC(=O)C2CC3C=CC2C3)OCC1(F)F
InChIInChI=1S/C16H17F5O6/c1-8(22)26-15(16(19,20)21)14(17,18)7-25-12(27-15)6-24-13(23)11-5-9-2-3-10(11)4-9/h2-3,9-12H,4-7H2,1H3
InChIKeyTWCBPAWIVIKSML-UHFFFAOYSA-N
MW400.30 g/mol
LogP2.57
Rot. Bonds4

About [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59310537) has the molecular formula C16H17F5O6 and a molecular weight of 400.30 g/mol. Its IUPAC name is [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59310537
Molecular FormulaC16H17F5O6
Molecular Weight400.30 g/mol
Exact Mass400.09
IUPAC Name[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1(C(F)(F)F)OC(COC(=O)C2CC3C=CC2C3)OCC1(F)F
InChIInChI=1S/C16H17F5O6/c1-8(22)26-15(16(19,20)21)14(17,18)7-25-12(27-15)6-24-13(23)11-5-9-2-3-10(11)4-9/h2-3,9-12H,4-7H2,1H3
InChIKeyTWCBPAWIVIKSML-UHFFFAOYSA-N
XLogP2.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-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 [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59310537) is [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)OC1(C(F)(F)F)OC(COC(=O)C2CC3C=CC2C3)OCC1(F)F.
What is the InChIKey of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is TWCBPAWIVIKSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O6/c1-8(22)26-15(16(19,20)21)14(17,18)7-25-12(27-15)6-24-13(23)11-5-9-2-3-10(11)4-9/h2-3,9-12H,4-7H2,1H3.
What are the key properties of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 400.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59310537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).