[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate

C23H29FO4SSi — CID 10647155

IUPAC[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1F
InChIInChI=1S/C23H29FO4SSi/c1-16(25)28-22-20(24)21(26)19(29-22)15-27-30(23(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22,26H,15H2,1-4H3/t19-,20+,21-,22?/m1/s1
InChIKeyMPRFVNXTOLZVBC-NJDFBWEVSA-N
MW448.63 g/mol
LogP3.27
Rot. Bonds6

About [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate

[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate (PubChem CID 10647155) has the molecular formula C23H29FO4SSi and a molecular weight of 448.63 g/mol. Its IUPAC name is [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate
PubChem CID10647155
Molecular FormulaC23H29FO4SSi
Molecular Weight448.63 g/mol
Exact Mass448.15
IUPAC Name[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1F
InChIInChI=1S/C23H29FO4SSi/c1-16(25)28-22-20(24)21(26)19(29-22)15-27-30(23(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22,26H,15H2,1-4H3/t19-,20+,21-,22?/m1/s1
InChIKeyMPRFVNXTOLZVBC-NJDFBWEVSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate?
The IUPAC name of [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate (CID 10647155) is [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate is CC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1F.
What is the InChIKey of [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate?
The InChIKey is MPRFVNXTOLZVBC-NJDFBWEVSA-N. The full InChI is InChI=1S/C23H29FO4SSi/c1-16(25)28-22-20(24)21(26)19(29-22)15-27-30(23(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-22,26H,15H2,1-4H3/t19-,20+,21-,22?/m1/s1.
What are the key properties of [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate?
[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate has a molecular weight of 448.63 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate is sourced from PubChem (CID 10647155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).