[(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate

C28H31FO3SSi — CID 10553261

IUPAC[(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@@H]1SC[C@H](OC(=O)c2ccccc2)[C@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31FO3SSi/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)31-19-25-26(29)24(20-33-25)32-27(30)21-13-7-4-8-14-21/h4-18,24-26H,19-20H2,1-3H3/t24-,25-,26+/m0/s1
InChIKeyTZZKSXHKBZNMIP-KKUQBAQOSA-N
MW494.70 g/mol
LogP5.24
Rot. Bonds7

About [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate

[(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate (PubChem CID 10553261) has the molecular formula C28H31FO3SSi and a molecular weight of 494.70 g/mol. Its IUPAC name is [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate
PubChem CID10553261
Molecular FormulaC28H31FO3SSi
Molecular Weight494.70 g/mol
Exact Mass494.17
IUPAC Name[(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@@H]1SC[C@H](OC(=O)c2ccccc2)[C@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31FO3SSi/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)31-19-25-26(29)24(20-33-25)32-27(30)21-13-7-4-8-14-21/h4-18,24-26H,19-20H2,1-3H3/t24-,25-,26+/m0/s1
InChIKeyTZZKSXHKBZNMIP-KKUQBAQOSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate (CID 10553261) is [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate is CC(C)(C)[Si](OC[C@@H]1SC[C@H](OC(=O)c2ccccc2)[C@H]1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate?
The InChIKey is TZZKSXHKBZNMIP-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H31FO3SSi/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)31-19-25-26(29)24(20-33-25)32-27(30)21-13-7-4-8-14-21/h4-18,24-26H,19-20H2,1-3H3/t24-,25-,26+/m0/s1.
What are the key properties of [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate?
[(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate has a molecular weight of 494.70 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate is sourced from PubChem (CID 10553261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).