(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate

C17H21F3O4SSe — CID 139266200

IUPAC(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate
SMILESCC1(C)C2CCC13C[Se](OS(=O)(=O)C(F)(F)F)(c1ccccc1)OC3C2
InChIInChI=1S/C17H21F3O4SSe/c1-15(2)12-8-9-16(15)11-26(23-14(16)10-12,13-6-4-3-5-7-13)24-25(21,22)17(18,19)20/h3-7,12,14H,8-11H2,1-2H3
InChIKeyUKCIYZRMIRZKSK-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.43
Rot. Bonds3

About (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate

(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate (PubChem CID 139266200) has the molecular formula C17H21F3O4SSe and a molecular weight of 457.37 g/mol. Its IUPAC name is (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate
PubChem CID139266200
Molecular FormulaC17H21F3O4SSe
Molecular Weight457.37 g/mol
Exact Mass458.03
IUPAC Name(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate
SMILESCC1(C)C2CCC13C[Se](OS(=O)(=O)C(F)(F)F)(c1ccccc1)OC3C2
InChIInChI=1S/C17H21F3O4SSe/c1-15(2)12-8-9-16(15)11-26(23-14(16)10-12,13-6-4-3-5-7-13)24-25(21,22)17(18,19)20/h3-7,12,14H,8-11H2,1-2H3
InChIKeyUKCIYZRMIRZKSK-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate (CID 139266200) is (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate is CC1(C)C2CCC13C[Se](OS(=O)(=O)C(F)(F)F)(c1ccccc1)OC3C2.
What is the InChIKey of (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate?
The InChIKey is UKCIYZRMIRZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4SSe/c1-15(2)12-8-9-16(15)11-26(23-14(16)10-12,13-6-4-3-5-7-13)24-25(21,22)17(18,19)20/h3-7,12,14H,8-11H2,1-2H3.
What are the key properties of (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate?
(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate has a molecular weight of 457.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139266200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).