[(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate

C31H35NO7Si — CID 25228081

IUPAC[(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C31H35NO7Si/c1-22(33)38-28-27(32-30(35)36-20-23-14-8-5-9-15-23)26(39-29(28)34)21-37-40(31(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3,(H,32,35)/t26-,27-,28+/m1/s1
InChIKeyHOPBDIRUODQLCA-FCEKVYKBSA-N
MW561.71 g/mol
LogP3.72
Rot. Bonds9

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

[(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate (PubChem CID 25228081) has the molecular formula C31H35NO7Si and a molecular weight of 561.71 g/mol. Its IUPAC name is [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate
PubChem CID25228081
Molecular FormulaC31H35NO7Si
Molecular Weight561.71 g/mol
Exact Mass561.22
IUPAC Name[(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C31H35NO7Si/c1-22(33)38-28-27(32-30(35)36-20-23-14-8-5-9-15-23)26(39-29(28)34)21-37-40(31(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3,(H,32,35)/t26-,27-,28+/m1/s1
InChIKeyHOPBDIRUODQLCA-FCEKVYKBSA-N
XLogP3.72
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-trityloxybutan-2-yl]carbamate
CID 71817268
tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate
CID 140529224
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
methyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11453896
5-O-benzyl 1-O-methyl (2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 16037341
pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134832624
tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate
CID 134833630
methyl (2S,3S,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate
CID 134833631
2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 134871890
methyl (2R)-2-[(4S,5R)-5-[(1S)-1-acetamido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetate
CID 134973333
benzyl N-[(2S,3S,4R)-2-(methoxymethyl)-5-oxo-4-phenylmethoxyoxolan-3-yl]carbamate
CID 134983762
benzyl N-[(2S,3S,4R)-4-methoxy-2-(methoxymethyl)-5-oxooxolan-3-yl]carbamate
CID 134984765

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate (CID 25228081) is [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate is CC(=O)O[C@@H]1C(=O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate?
The InChIKey is HOPBDIRUODQLCA-FCEKVYKBSA-N. The full InChI is InChI=1S/C31H35NO7Si/c1-22(33)38-28-27(32-30(35)36-20-23-14-8-5-9-15-23)26(39-29(28)34)21-37-40(31(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3,(H,32,35)/t26-,27-,28+/m1/s1.
What are the key properties of [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate?
[(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate has a molecular weight of 561.71 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-(phenylmethoxycarbonylamino)oxolan-3-yl] acetate is sourced from PubChem (CID 25228081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).