[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate

C28H32O5Si — CID 171122774

IUPAC[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@H]1OC(O)C[C@@H]1OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O5Si/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)31-20-25-24(19-26(29)32-25)33-27(30)21-13-7-4-8-14-21/h4-18,24-26,29H,19-20H2,1-3H3/t24-,25+,26?/m0/s1
InChIKeyKVPLVJOSWLBWDM-LHJLODMPSA-N
MW476.65 g/mol
LogP3.90
Rot. Bonds7

About [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate

[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate (PubChem CID 171122774) has the molecular formula C28H32O5Si and a molecular weight of 476.65 g/mol. Its IUPAC name is [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
PubChem CID171122774
Molecular FormulaC28H32O5Si
Molecular Weight476.65 g/mol
Exact Mass476.20
IUPAC Name[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@H]1OC(O)C[C@@H]1OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O5Si/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)31-20-25-24(19-26(29)32-25)33-27(30)21-13-7-4-8-14-21/h4-18,24-26,29H,19-20H2,1-3H3/t24-,25+,26?/m0/s1
InChIKeyKVPLVJOSWLBWDM-LHJLODMPSA-N
XLogP3.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.90
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 [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate (CID 171122774) is [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate is CC(C)(C)[Si](OC[C@H]1OC(O)C[C@@H]1OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate?
The InChIKey is KVPLVJOSWLBWDM-LHJLODMPSA-N. The full InChI is InChI=1S/C28H32O5Si/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)31-20-25-24(19-26(29)32-25)33-27(30)21-13-7-4-8-14-21/h4-18,24-26,29H,19-20H2,1-3H3/t24-,25+,26?/m0/s1.
What are the key properties of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate?
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate has a molecular weight of 476.65 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 171122774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).