[2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate

C23H34O3SSi — CID 139913448

IUPAC[2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(C(C)(C)C)c(OC[Si](C)(C)c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C23H34O3SSi/c1-16(24)26-20-14-17(22(2,3)4)19(13-18(20)23(5,6)7)25-15-28(8,9)21-11-10-12-27-21/h10-14H,15H2,1-9H3
InChIKeyGKXPGDVSVGVHME-UHFFFAOYSA-N
MW418.68 g/mol
LogP5.80
Rot. Bonds5

About [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate

[2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate (PubChem CID 139913448) has the molecular formula C23H34O3SSi and a molecular weight of 418.68 g/mol. Its IUPAC name is [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate.

Molecular Properties

Compound Name[2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate
PubChem CID139913448
Molecular FormulaC23H34O3SSi
Molecular Weight418.68 g/mol
Exact Mass418.20
IUPAC Name[2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(C(C)(C)C)c(OC[Si](C)(C)c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C23H34O3SSi/c1-16(24)26-20-14-17(22(2,3)4)19(13-18(20)23(5,6)7)25-15-28(8,9)21-11-10-12-27-21/h10-14H,15H2,1-9H3
InChIKeyGKXPGDVSVGVHME-UHFFFAOYSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate?
The IUPAC name of [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate (CID 139913448) is [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate.
What is the SMILES notation for [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate?
The canonical SMILES for [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate is CC(=O)Oc1cc(C(C)(C)C)c(OC[Si](C)(C)c2cccs2)cc1C(C)(C)C.
What is the InChIKey of [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate?
The InChIKey is GKXPGDVSVGVHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3SSi/c1-16(24)26-20-14-17(22(2,3)4)19(13-18(20)23(5,6)7)25-15-28(8,9)21-11-10-12-27-21/h10-14H,15H2,1-9H3.
What are the key properties of [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate?
[2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate has a molecular weight of 418.68 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate is sourced from PubChem (CID 139913448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).