[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate

C29H33NO6Si — CID 158369010

IUPAC[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
SMILESC[C@@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H33NO6Si/c1-21-19-34-26(27(21)36-28(31)22-15-17-23(18-16-22)30(32)33)20-35-37(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,26-27H,19-20H2,1-4H3/t21-,26-,27+/m1/s1
InChIKeyZPWURNGNMSTLPD-ZFWHIUCFSA-N
MW519.67 g/mol
LogP4.73
Rot. Bonds8

About [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate

[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate (PubChem CID 158369010) has the molecular formula C29H33NO6Si and a molecular weight of 519.67 g/mol. Its IUPAC name is [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
PubChem CID158369010
Molecular FormulaC29H33NO6Si
Molecular Weight519.67 g/mol
Exact Mass519.21
IUPAC Name[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
SMILESC[C@@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H33NO6Si/c1-21-19-34-26(27(21)36-28(31)22-15-17-23(18-16-22)30(32)33)20-35-37(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,26-27H,19-20H2,1-4H3/t21-,26-,27+/m1/s1
InChIKeyZPWURNGNMSTLPD-ZFWHIUCFSA-N
XLogP4.73
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
CID 130378412
(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol
CID 168866630
[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
CID 143964092
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
CID 71814070
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate
CID 11261767
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 155658327

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate (CID 158369010) is [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate is C[C@@H]1CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate?
The InChIKey is ZPWURNGNMSTLPD-ZFWHIUCFSA-N. The full InChI is InChI=1S/C29H33NO6Si/c1-21-19-34-26(27(21)36-28(31)22-15-17-23(18-16-22)30(32)33)20-35-37(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,26-27H,19-20H2,1-4H3/t21-,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate?
[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate has a molecular weight of 519.67 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 158369010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).