1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone

C23H30O3SSi — CID 67649511

IUPAC1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S1
InChIInChI=1S/C23H30O3SSi/c1-18(24)23(25)16-15-19(27-23)17-26-28(22(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,25H,15-17H2,1-4H3/t19-,23-/m1/s1
InChIKeyBYDGZJDMZFCWQJ-AUSIDOKSSA-N
MW414.64 g/mol
LogP3.74
Rot. Bonds6

About 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone

1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone (PubChem CID 67649511) has the molecular formula C23H30O3SSi and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone
PubChem CID67649511
Molecular FormulaC23H30O3SSi
Molecular Weight414.64 g/mol
Exact Mass414.17
IUPAC Name1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S1
InChIInChI=1S/C23H30O3SSi/c1-18(24)23(25)16-15-19(27-23)17-26-28(22(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,25H,15-17H2,1-4H3/t19-,23-/m1/s1
InChIKeyBYDGZJDMZFCWQJ-AUSIDOKSSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone?
The IUPAC name of 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone (CID 67649511) is 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone?
The canonical SMILES for 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone is CC(=O)[C@@]1(O)CC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S1.
What is the InChIKey of 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone?
The InChIKey is BYDGZJDMZFCWQJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H30O3SSi/c1-18(24)23(25)16-15-19(27-23)17-26-28(22(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,25H,15-17H2,1-4H3/t19-,23-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone?
1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone has a molecular weight of 414.64 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone is sourced from PubChem (CID 67649511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).