[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate

C29H34O6Si — CID 166444221

IUPAC[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
SMILESCOC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H34O6Si/c1-29(2,3)36(22-16-10-6-11-17-22,23-18-12-7-13-19-23)33-20-24-25(30)26(28(32-4)34-24)35-27(31)21-14-8-5-9-15-21/h5-19,24-26,28,30H,20H2,1-4H3/t24-,25-,26+,28?/m1/s1
InChIKeyVXRAQWFHKZRTCM-OCYUSGCXSA-N
MW506.67 g/mol
LogP3.52
Rot. Bonds8

About [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate

[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate (PubChem CID 166444221) has the molecular formula C29H34O6Si and a molecular weight of 506.67 g/mol. Its IUPAC name is [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
PubChem CID166444221
Molecular FormulaC29H34O6Si
Molecular Weight506.67 g/mol
Exact Mass506.21
IUPAC Name[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
SMILESCOC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H34O6Si/c1-29(2,3)36(22-16-10-6-11-17-22,23-18-12-7-13-19-23)33-20-24-25(30)26(28(32-4)34-24)35-27(31)21-14-8-5-9-15-21/h5-19,24-26,28,30H,20H2,1-4H3/t24-,25-,26+,28?/m1/s1
InChIKeyVXRAQWFHKZRTCM-OCYUSGCXSA-N
XLogP3.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-3-benzoyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 11499182
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 3319542
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
CID 70877961
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate (CID 166444221) is [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate is COC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate?
The InChIKey is VXRAQWFHKZRTCM-OCYUSGCXSA-N. The full InChI is InChI=1S/C29H34O6Si/c1-29(2,3)36(22-16-10-6-11-17-22,23-18-12-7-13-19-23)33-20-24-25(30)26(28(32-4)34-24)35-27(31)21-14-8-5-9-15-21/h5-19,24-26,28,30H,20H2,1-4H3/t24-,25-,26+,28?/m1/s1.
What are the key properties of [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate?
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate has a molecular weight of 506.67 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 166444221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).