[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium

C36H37F2O8S+ — CID 157333845

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
SMILESCC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H22F2O8.C18H15S/c1-17(2,3)28-9(21)6-25-14(22)10-7-5-8-11(10)15(23)26-12(8)13(7)27-16(24)18(4,19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h7-8,10-13H,5-6H2,1-4H3;1-15H/q;+1
InChIKeyBFPIAGGLYCPMDL-UHFFFAOYSA-N
MW667.75 g/mol
LogP6.03
Rot. Bonds8

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium (PubChem CID 157333845) has the molecular formula C36H37F2O8S+ and a molecular weight of 667.75 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
PubChem CID157333845
Molecular FormulaC36H37F2O8S+
Molecular Weight667.75 g/mol
Exact Mass667.22
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
SMILESCC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H22F2O8.C18H15S/c1-17(2,3)28-9(21)6-25-14(22)10-7-5-8-11(10)15(23)26-12(8)13(7)27-16(24)18(4,19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h7-8,10-13H,5-6H2,1-4H3;1-15H/q;+1
InChIKeyBFPIAGGLYCPMDL-UHFFFAOYSA-N
XLogP6.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium (CID 157333845) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium is CC(C)(C)OC(=O)COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
The InChIKey is BFPIAGGLYCPMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O8.C18H15S/c1-17(2,3)28-9(21)6-25-14(22)10-7-5-8-11(10)15(23)26-12(8)13(7)27-16(24)18(4,19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h7-8,10-13H,5-6H2,1-4H3;1-15H/q;+1.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium has a molecular weight of 667.75 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium is sourced from PubChem (CID 157333845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).