6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C38H42F2O7 — CID 90279883

IUPAC6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCCOOCC(F)(F)C1CCC(OCc2ccccc2)(OCc2ccccc2)C(COCc2ccccc2)(OCc2ccccc2)O1
InChIInChI=1S/C38H42F2O7/c1-2-45-46-29-36(39,40)35-23-24-37(42-26-32-17-9-4-10-18-32,43-27-33-19-11-5-12-20-33)38(47-35,44-28-34-21-13-6-14-22-34)30-41-25-31-15-7-3-8-16-31/h3-22,35H,2,23-30H2,1H3
InChIKeyKROUMGQWAFLSEV-UHFFFAOYSA-N
MW648.74 g/mol
LogP8.03
Rot. Bonds18

About 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 90279883) has the molecular formula C38H42F2O7 and a molecular weight of 648.74 g/mol. Its IUPAC name is 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID90279883
Molecular FormulaC38H42F2O7
Molecular Weight648.74 g/mol
Exact Mass648.29
IUPAC Name6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCCOOCC(F)(F)C1CCC(OCc2ccccc2)(OCc2ccccc2)C(COCc2ccccc2)(OCc2ccccc2)O1
InChIInChI=1S/C38H42F2O7/c1-2-45-46-29-36(39,40)35-23-24-37(42-26-32-17-9-4-10-18-32,43-27-33-19-11-5-12-20-33)38(47-35,44-28-34-21-13-6-14-22-34)30-41-25-31-15-7-3-8-16-31/h3-22,35H,2,23-30H2,1H3
InChIKeyKROUMGQWAFLSEV-UHFFFAOYSA-N
XLogP8.03
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 90279883) is 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is CCOOCC(F)(F)C1CCC(OCc2ccccc2)(OCc2ccccc2)C(COCc2ccccc2)(OCc2ccccc2)O1.
What is the InChIKey of 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is KROUMGQWAFLSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2O7/c1-2-45-46-29-36(39,40)35-23-24-37(42-26-32-17-9-4-10-18-32,43-27-33-19-11-5-12-20-33)38(47-35,44-28-34-21-13-6-14-22-34)30-41-25-31-15-7-3-8-16-31/h3-22,35H,2,23-30H2,1H3.
What are the key properties of 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 648.74 g/mol, XLogP of 8.03, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylperoxy-1,1-difluoroethyl)-2,3,3-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 90279883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).