methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C28H50N2O11SSi — CID 52937401

IUPACmethyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)N1C(=O)O[C@H]2[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H50N2O11SSi/c1-25(2,3)40-24(33)30-20(17-37-27(30,7)8)21-28(22(31)36-9)14-13-18(29(28)23(32)39-21)15-19(41-42(10,34)35)16-38-43(11,12)26(4,5)6/h18-21H,13-17H2,1-12H3/t18-,19-,20+,21+,28-/m1/s1
InChIKeyIBXRHPWBTDLAQY-BKYYDPRASA-N
MW650.86 g/mol
LogP4.01
Rot. Bonds9

About methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 52937401) has the molecular formula C28H50N2O11SSi and a molecular weight of 650.86 g/mol. Its IUPAC name is methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID52937401
Molecular FormulaC28H50N2O11SSi
Molecular Weight650.86 g/mol
Exact Mass650.29
IUPAC Namemethyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)N1C(=O)O[C@H]2[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H50N2O11SSi/c1-25(2,3)40-24(33)30-20(17-37-27(30,7)8)21-28(22(31)36-9)14-13-18(29(28)23(32)39-21)15-19(41-42(10,34)35)16-38-43(11,12)26(4,5)6/h18-21H,13-17H2,1-12H3/t18-,19-,20+,21+,28-/m1/s1
InChIKeyIBXRHPWBTDLAQY-BKYYDPRASA-N
XLogP4.01
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937399
methyl (1S,5R,7aR)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937400

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 52937401) is methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CC[C@H](C[C@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)N1C(=O)O[C@H]2[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is IBXRHPWBTDLAQY-BKYYDPRASA-N. The full InChI is InChI=1S/C28H50N2O11SSi/c1-25(2,3)40-24(33)30-20(17-37-27(30,7)8)21-28(22(31)36-9)14-13-18(29(28)23(32)39-21)15-19(41-42(10,34)35)16-38-43(11,12)26(4,5)6/h18-21H,13-17H2,1-12H3/t18-,19-,20+,21+,28-/m1/s1.
What are the key properties of methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 650.86 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7aR)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxypropyl]-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 52937401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).