benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate

C33H35NO5SSi — CID 134864194

IUPACbenzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate
SMILESCc1oc([C@H]2NC(=S)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C33H35NO5SSi/c1-23-27(31(35)36-21-24-14-8-5-9-15-24)20-28(38-23)30-29(39-32(40)34-30)22-37-41(33(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,29-30H,21-22H2,1-4H3,(H,34,40)/t29-,30-/m1/s1
InChIKeyLTUZLJBTEIEGFW-LOYHVIPDSA-N
MW585.80 g/mol
LogP5.84
Rot. Bonds9

About benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate

benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate (PubChem CID 134864194) has the molecular formula C33H35NO5SSi and a molecular weight of 585.80 g/mol. Its IUPAC name is benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate
PubChem CID134864194
Molecular FormulaC33H35NO5SSi
Molecular Weight585.80 g/mol
Exact Mass585.20
IUPAC Namebenzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate
SMILESCc1oc([C@H]2NC(=S)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C33H35NO5SSi/c1-23-27(31(35)36-21-24-14-8-5-9-15-24)20-28(38-23)30-29(39-32(40)34-30)22-37-41(33(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,29-30H,21-22H2,1-4H3,(H,34,40)/t29-,30-/m1/s1
InChIKeyLTUZLJBTEIEGFW-LOYHVIPDSA-N
XLogP5.84
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.80
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate
CID 11656802
(2R,3R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-3,6-dihydro-2H-pyran-3-ol
CID 177419468
benzyl 5-[(E)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-methylfuran-3-carboxylate
CID 166439775
(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 171124593
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092
[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-6-(cyclohexylmethoxy)-5-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101094072
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
1-[(2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 18649513
(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-one
CID 140966529
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 59016592
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 68778174

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate?
The IUPAC name of benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate (CID 134864194) is benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate?
The canonical SMILES for benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate is Cc1oc([C@H]2NC(=S)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate?
The InChIKey is LTUZLJBTEIEGFW-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H35NO5SSi/c1-23-27(31(35)36-21-24-14-8-5-9-15-24)20-28(38-23)30-29(39-32(40)34-30)22-37-41(33(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,29-30H,21-22H2,1-4H3,(H,34,40)/t29-,30-/m1/s1.
What are the key properties of benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate?
benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate has a molecular weight of 585.80 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-sulfanylidene-1,3-oxazolidin-4-yl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 134864194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).