ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

C26H34O8SSi — CID 134831283

IUPACethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(OS(C)(=O)=O)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C26H34O8SSi/c1-6-30-24(27)26-17-21(34-35(5,28)29)23(33-26)22(32-26)18-31-36(25(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-23H,6,17-18H2,1-5H3
InChIKeyGVKYJGBBMZDVPT-UHFFFAOYSA-N
MW534.70 g/mol
LogP2.35
Rot. Bonds9

About ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 134831283) has the molecular formula C26H34O8SSi and a molecular weight of 534.70 g/mol. Its IUPAC name is ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID134831283
Molecular FormulaC26H34O8SSi
Molecular Weight534.70 g/mol
Exact Mass534.17
IUPAC Nameethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(OS(C)(=O)=O)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C26H34O8SSi/c1-6-30-24(27)26-17-21(34-35(5,28)29)23(33-26)22(32-26)18-31-36(25(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-23H,6,17-18H2,1-5H3
InChIKeyGVKYJGBBMZDVPT-UHFFFAOYSA-N
XLogP2.35
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (CID 134831283) is ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)C12CC(OS(C)(=O)=O)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2.
What is the InChIKey of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is GVKYJGBBMZDVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8SSi/c1-6-30-24(27)26-17-21(34-35(5,28)29)23(33-26)22(32-26)18-31-36(25(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-23H,6,17-18H2,1-5H3.
What are the key properties of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 134831283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).