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

C22H41NO8Si — CID 24767598

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@H](O)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1
InChIInChI=1S/C22H41NO8Si/c1-20(2,3)31-19(26)23(7)16-14(24)12-28-15-11-22(18(25)27-8,30-17(15)16)13-29-32(9,10)21(4,5)6/h14-17,24H,11-13H2,1-10H3/t14-,15+,16+,17-,22-/m0/s1
InChIKeyOYKRBSANEQGCLX-CPTWQVMESA-N
MW475.66 g/mol
LogP2.70
Rot. Bonds5

About 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

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 (PubChem CID 24767598) has the molecular formula C22H41NO8Si and a molecular weight of 475.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID24767598
Molecular FormulaC22H41NO8Si
Molecular Weight475.66 g/mol
Exact Mass475.26
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@H](O)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1
InChIInChI=1S/C22H41NO8Si/c1-20(2,3)31-19(26)23(7)16-14(24)12-28-15-11-22(18(25)27-8,30-17(15)16)13-29-32(9,10)21(4,5)6/h14-17,24H,11-13H2,1-10H3/t14-,15+,16+,17-,22-/m0/s1
InChIKeyOYKRBSANEQGCLX-CPTWQVMESA-N
XLogP2.70
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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-(hydroxymethyl)-3-methyl-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759364
methyl (2S,3aR,6R,7R,7aR)-6-(2,2-dimethylpropanoyloxy)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767281
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 (2S,3aR,6S,7R,7aR)-2-(hydroxymethyl)-6-methoxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767383
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,7R,7aR)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767599
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@H](O)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is OYKRBSANEQGCLX-CPTWQVMESA-N. The full InChI is InChI=1S/C22H41NO8Si/c1-20(2,3)31-19(26)23(7)16-14(24)12-28-15-11-22(18(25)27-8,30-17(15)16)13-29-32(9,10)21(4,5)6/h14-17,24H,11-13H2,1-10H3/t14-,15+,16+,17-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.66 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24767598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).