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

C18H19F5O7 — CID 59310534

IUPAC[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1C(COC(=O)C2CC3C=CC2C3)OC(OC(C)=O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C18H19F5O7/c1-8(24)28-14-13(7-27-15(26)12-6-10-3-4-11(12)5-10)30-17(16(14,19)20,18(21,22)23)29-9(2)25/h3-4,10-14H,5-7H2,1-2H3
InChIKeyWIIWNNJHBRENHY-UHFFFAOYSA-N
MW442.33 g/mol
LogP2.53
Rot. Bonds5

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

[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59310534) has the molecular formula C18H19F5O7 and a molecular weight of 442.33 g/mol. Its IUPAC name is [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59310534
Molecular FormulaC18H19F5O7
Molecular Weight442.33 g/mol
Exact Mass442.11
IUPAC Name[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1C(COC(=O)C2CC3C=CC2C3)OC(OC(C)=O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C18H19F5O7/c1-8(24)28-14-13(7-27-15(26)12-6-10-3-4-11(12)5-10)30-17(16(14,19)20,18(21,22)23)29-9(2)25/h3-4,10-14H,5-7H2,1-2H3
InChIKeyWIIWNNJHBRENHY-UHFFFAOYSA-N
XLogP2.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59310534) is [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)OC1C(COC(=O)C2CC3C=CC2C3)OC(OC(C)=O)(C(F)(F)F)C1(F)F.
What is the InChIKey of [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WIIWNNJHBRENHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5O7/c1-8(24)28-14-13(7-27-15(26)12-6-10-3-4-11(12)5-10)30-17(16(14,19)20,18(21,22)23)29-9(2)25/h3-4,10-14H,5-7H2,1-2H3.
What are the key properties of [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 442.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59310534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).