3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate

C22H37NO9Si — CID 24767602

IUPAC3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate
SMILESCOC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@H]3OC(=O)N(C(=O)OC(C)(C)C)[C@H]3[C@H]2O1
InChIInChI=1S/C22H37NO9Si/c1-20(2,3)32-19(26)23-15-14(30-18(23)25)11-28-13-10-22(17(24)27-7,31-16(13)15)12-29-33(8,9)21(4,5)6/h13-16H,10-12H2,1-9H3/t13-,14-,15-,16+,22+/m1/s1
InChIKeyJWYHAYOVSMZGKD-UGCBNPKGSA-N
MW487.62 g/mol
LogP3.23
Rot. Bonds4

About 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate

3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate (PubChem CID 24767602) has the molecular formula C22H37NO9Si and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate
PubChem CID24767602
Molecular FormulaC22H37NO9Si
Molecular Weight487.62 g/mol
Exact Mass487.22
IUPAC Name3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate
SMILESCOC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@H]3OC(=O)N(C(=O)OC(C)(C)C)[C@H]3[C@H]2O1
InChIInChI=1S/C22H37NO9Si/c1-20(2,3)32-19(26)23-15-14(30-18(23)25)11-28-13-10-22(17(24)27-7,31-16(13)15)12-29-33(8,9)21(4,5)6/h13-16H,10-12H2,1-9H3/t13-,14-,15-,16+,22+/m1/s1
InChIKeyJWYHAYOVSMZGKD-UGCBNPKGSA-N
XLogP3.23
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate with MolForge

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Related Compounds

methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 24766098
tert-butyl 2,2-dimethyl-4-[(R)-[(2S,3S,4S)-5-oxo-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-trimethylsilyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 178236
Tert-butyl 2,2-dimethyl-4-[[5-oxo-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-trimethylsilyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 178357
methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 17759362
methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759363
methyl (1R,2R,6S,9R,11S)-11-(hydroxymethyl)-3-methyl-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759364
methyl (2S,3aR,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767283
methyl (2S,3aR,6S,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767382
methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 24767385
methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767490
methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767598
methyl (2S,3aR,6S,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767603

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate (CID 24767602) is 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate is COC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@H]3OC(=O)N(C(=O)OC(C)(C)C)[C@H]3[C@H]2O1.
What is the InChIKey of 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate?
The InChIKey is JWYHAYOVSMZGKD-UGCBNPKGSA-N. The full InChI is InChI=1S/C22H37NO9Si/c1-20(2,3)32-19(26)23-15-14(30-18(23)25)11-28-13-10-22(17(24)27-7,31-16(13)15)12-29-33(8,9)21(4,5)6/h13-16H,10-12H2,1-9H3/t13-,14-,15-,16+,22+/m1/s1.
What are the key properties of 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate?
3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate has a molecular weight of 487.62 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 11-O-methyl (1R,2R,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-3,11-dicarboxylate is sourced from PubChem (CID 24767602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).