[6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H19F5O6 — CID 59310435

IUPAC[6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1(C(F)(F)F)OCOC(C)(COC(=O)C2CC3C=CC2C3)C1(F)F
InChIInChI=1S/C17H19F5O6/c1-9(23)28-16(17(20,21)22)15(18,19)14(2,26-8-27-16)7-25-13(24)12-6-10-3-4-11(12)5-10/h3-4,10-12H,5-8H2,1-2H3
InChIKeyDVORPGJDFVQVMB-UHFFFAOYSA-N
MW414.32 g/mol
LogP2.96
Rot. Bonds4

About [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

[6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59310435) has the molecular formula C17H19F5O6 and a molecular weight of 414.32 g/mol. Its IUPAC name is [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59310435
Molecular FormulaC17H19F5O6
Molecular Weight414.32 g/mol
Exact Mass414.11
IUPAC Name[6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1(C(F)(F)F)OCOC(C)(COC(=O)C2CC3C=CC2C3)C1(F)F
InChIInChI=1S/C17H19F5O6/c1-9(23)28-16(17(20,21)22)15(18,19)14(2,26-8-27-16)7-25-13(24)12-6-10-3-4-11(12)5-10/h3-4,10-12H,5-8H2,1-2H3
InChIKeyDVORPGJDFVQVMB-UHFFFAOYSA-N
XLogP2.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59310435) is [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)OC1(C(F)(F)F)OCOC(C)(COC(=O)C2CC3C=CC2C3)C1(F)F.
What is the InChIKey of [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DVORPGJDFVQVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O6/c1-9(23)28-16(17(20,21)22)15(18,19)14(2,26-8-27-16)7-25-13(24)12-6-10-3-4-11(12)5-10/h3-4,10-12H,5-8H2,1-2H3.
What are the key properties of [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59310435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).