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

C30H35FO4SSi — CID 10554417

IUPAC[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1F
InChIInChI=1S/C30H35FO4SSi/c1-22(32)35-29-27(31)28(33-20-23-14-8-5-9-15-23)26(36-29)21-34-37(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-29H,20-21H2,1-4H3/t26-,27+,28-,29?/m1/s1
InChIKeyQGISPVYOXGHZHI-WZKCMNIOSA-N
MW538.76 g/mol
LogP5.49
Rot. Bonds9

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

[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate (PubChem CID 10554417) has the molecular formula C30H35FO4SSi and a molecular weight of 538.76 g/mol. Its IUPAC name is [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate
PubChem CID10554417
Molecular FormulaC30H35FO4SSi
Molecular Weight538.76 g/mol
Exact Mass538.20
IUPAC Name[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1F
InChIInChI=1S/C30H35FO4SSi/c1-22(32)35-29-27(31)28(33-20-23-14-8-5-9-15-23)26(36-29)21-34-37(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-29H,20-21H2,1-4H3/t26-,27+,28-,29?/m1/s1
InChIKeyQGISPVYOXGHZHI-WZKCMNIOSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 55.49
H-Bond Donors ≤ 50
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-phenylmethoxythiolan-2-yl] acetate?
The IUPAC name of [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate (CID 10554417) is [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate is CC(=O)OC1S[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1F.
What is the InChIKey of [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate?
The InChIKey is QGISPVYOXGHZHI-WZKCMNIOSA-N. The full InChI is InChI=1S/C30H35FO4SSi/c1-22(32)35-29-27(31)28(33-20-23-14-8-5-9-15-23)26(36-29)21-34-37(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-29H,20-21H2,1-4H3/t26-,27+,28-,29?/m1/s1.
What are the key properties of [(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate?
[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate has a molecular weight of 538.76 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 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-phenylmethoxythiolan-2-yl] acetate is sourced from PubChem (CID 10554417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).