methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate

C29H41NO7Si — CID 25139530

IUPACmethyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC
InChIInChI=1S/C29H41NO7Si/c1-28(2,3)37-27(32)30-23-22(36-25(24(23)33-7)26(31)34-8)19-35-38(29(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-25H,19H2,1-8H3,(H,30,32)/t22-,23-,24-,25+/m1/s1
InChIKeyWQGFNKXEXFASQB-VPBXCIAMSA-N
MW543.73 g/mol
LogP3.41
Rot. Bonds8

About methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate

methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate (PubChem CID 25139530) has the molecular formula C29H41NO7Si and a molecular weight of 543.73 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate
PubChem CID25139530
Molecular FormulaC29H41NO7Si
Molecular Weight543.73 g/mol
Exact Mass543.27
IUPAC Namemethyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC
InChIInChI=1S/C29H41NO7Si/c1-28(2,3)37-27(32)30-23-22(36-25(24(23)33-7)26(31)34-8)19-35-38(29(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-25H,19H2,1-8H3,(H,30,32)/t22-,23-,24-,25+/m1/s1
InChIKeyWQGFNKXEXFASQB-VPBXCIAMSA-N
XLogP3.41
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate with MolForge

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Related Compounds

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CID 15308471
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CID 25140811
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CID 54768250

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate (CID 25139530) is methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate is COC(=O)[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC.
What is the InChIKey of methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate?
The InChIKey is WQGFNKXEXFASQB-VPBXCIAMSA-N. The full InChI is InChI=1S/C29H41NO7Si/c1-28(2,3)37-27(32)30-23-22(36-25(24(23)33-7)26(31)34-8)19-35-38(29(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-18,22-25H,19H2,1-8H3,(H,30,32)/t22-,23-,24-,25+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate?
methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate has a molecular weight of 543.73 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate is sourced from PubChem (CID 25139530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).