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

C27H29FO2SSeSi — CID 10929627

IUPAC(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@](F)([Se]c2ccccc2)C(=O)S1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29FO2SSeSi/c1-26(2,3)33(23-15-9-5-10-16-23,24-17-11-6-12-18-24)30-20-21-19-27(28,25(29)31-21)32-22-13-7-4-8-14-22/h4-18,21H,19-20H2,1-3H3/t21-,27+/m0/s1
InChIKeyKMWVXUMCOJXFBJ-KDYSTLNUSA-N
MW543.64 g/mol
LogP4.29
Rot. Bonds7

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

(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one (PubChem CID 10929627) has the molecular formula C27H29FO2SSeSi and a molecular weight of 543.64 g/mol. Its IUPAC name is (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one
PubChem CID10929627
Molecular FormulaC27H29FO2SSeSi
Molecular Weight543.64 g/mol
Exact Mass544.08
IUPAC Name(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@](F)([Se]c2ccccc2)C(=O)S1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29FO2SSeSi/c1-26(2,3)33(23-15-9-5-10-16-23,24-17-11-6-12-18-24)30-20-21-19-27(28,25(29)31-21)32-22-13-7-4-8-14-22/h4-18,21H,19-20H2,1-3H3/t21-,27+/m0/s1
InChIKeyKMWVXUMCOJXFBJ-KDYSTLNUSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one?
The IUPAC name of (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one (CID 10929627) is (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one.
What is the SMILES notation for (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one?
The canonical SMILES for (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one is CC(C)(C)[Si](OC[C@@H]1C[C@@](F)([Se]c2ccccc2)C(=O)S1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one?
The InChIKey is KMWVXUMCOJXFBJ-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H29FO2SSeSi/c1-26(2,3)33(23-15-9-5-10-16-23,24-17-11-6-12-18-24)30-20-21-19-27(28,25(29)31-21)32-22-13-7-4-8-14-22/h4-18,21H,19-20H2,1-3H3/t21-,27+/m0/s1.
What are the key properties of (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one?
(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one has a molecular weight of 543.64 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one is sourced from PubChem (CID 10929627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).