[(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate

C31H51NO9Si — CID 11082615

IUPAC[(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H51NO9Si/c1-28(2,3)40-27(34)32-23(25(22-19-36-30(7,8)37-22)41-42(11,12)29(4,5)6)24-21(38-31(9,10)39-24)18-35-26(33)20-16-14-13-15-17-20/h13-17,21-25H,18-19H2,1-12H3,(H,32,34)/t21-,22+,23-,24-,25+/m0/s1
InChIKeyXXHWRDNJIKEOCS-VMAPGKTHSA-N
MW609.83 g/mol
LogP5.80
Rot. Bonds9

About [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate

[(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 11082615) has the molecular formula C31H51NO9Si and a molecular weight of 609.83 g/mol. Its IUPAC name is [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID11082615
Molecular FormulaC31H51NO9Si
Molecular Weight609.83 g/mol
Exact Mass609.33
IUPAC Name[(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H51NO9Si/c1-28(2,3)40-27(34)32-23(25(22-19-36-30(7,8)37-22)41-42(11,12)29(4,5)6)24-21(38-31(9,10)39-24)18-35-26(33)20-16-14-13-15-17-20/h13-17,21-25H,18-19H2,1-12H3,(H,32,34)/t21-,22+,23-,24-,25+/m0/s1
InChIKeyXXHWRDNJIKEOCS-VMAPGKTHSA-N
XLogP5.80
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate (CID 11082615) is [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate is CC(C)(C)OC(=O)N[C@@H]([C@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is XXHWRDNJIKEOCS-VMAPGKTHSA-N. The full InChI is InChI=1S/C31H51NO9Si/c1-28(2,3)40-27(34)32-23(25(22-19-36-30(7,8)37-22)41-42(11,12)29(4,5)6)24-21(38-31(9,10)39-24)18-35-26(33)20-16-14-13-15-17-20/h13-17,21-25H,18-19H2,1-12H3,(H,32,34)/t21-,22+,23-,24-,25+/m0/s1.
What are the key properties of [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
[(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 609.83 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 11082615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).