[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate

C29H33FO3SSeSi — CID 13009260

IUPAC[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]1(F)[Se]c1ccccc1
InChIInChI=1S/C29H33FO3SSeSi/c1-22(31)33-27-29(30,35-24-14-8-5-9-15-24)20-23(34-27)21-32-36(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,20-21H2,1-4H3/t23-,27?,29+/m1/s1
InChIKeyBNDBYSBLSQZWEU-QCOYCVBUSA-N
MW587.69 g/mol
LogP4.65
Rot. Bonds8

About [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate

[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate (PubChem CID 13009260) has the molecular formula C29H33FO3SSeSi and a molecular weight of 587.69 g/mol. Its IUPAC name is [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate
PubChem CID13009260
Molecular FormulaC29H33FO3SSeSi
Molecular Weight587.69 g/mol
Exact Mass588.11
IUPAC Name[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]1(F)[Se]c1ccccc1
InChIInChI=1S/C29H33FO3SSeSi/c1-22(31)33-27-29(30,35-24-14-8-5-9-15-24)20-23(34-27)21-32-36(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,20-21H2,1-4H3/t23-,27?,29+/m1/s1
InChIKeyBNDBYSBLSQZWEU-QCOYCVBUSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.65
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 [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate?
The IUPAC name of [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate (CID 13009260) is [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate?
The canonical SMILES for [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate is CC(=O)OC1S[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]1(F)[Se]c1ccccc1.
What is the InChIKey of [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate?
The InChIKey is BNDBYSBLSQZWEU-QCOYCVBUSA-N. The full InChI is InChI=1S/C29H33FO3SSeSi/c1-22(31)33-27-29(30,35-24-14-8-5-9-15-24)20-23(34-27)21-32-36(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27H,20-21H2,1-4H3/t23-,27?,29+/m1/s1.
What are the key properties of [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate?
[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate has a molecular weight of 587.69 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate is sourced from PubChem (CID 13009260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).