[(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

C56H82N2O10Si — CID 177400121

IUPAC[(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](C/C=N/[C@H]1OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C56H82N2O10Si/c1-14-15-19-30-42(35-36-57-48-47(68-51(61)55(8,9)10)46(67-50(60)54(5,6)7)45(40-63-48)66-49(59)53(2,3)4)58(52(62)64-39-41-28-20-16-21-29-41)37-26-27-38-65-69(56(11,12)13,43-31-22-17-23-32-43)44-33-24-18-25-34-44/h16-18,20-25,28-29,31-34,36,42,45-48H,14-15,19,26-27,30,35,37-40H2,1-13H3/b57-36+/t42-,45-,46-,47+,48+/m1/s1
InChIKeyGPOKNASQPIWABY-DMTSPWFPSA-N
MW971.36 g/mol
LogP10.62
Rot. Bonds21

About [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

[(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 177400121) has the molecular formula C56H82N2O10Si and a molecular weight of 971.36 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID177400121
Molecular FormulaC56H82N2O10Si
Molecular Weight971.36 g/mol
Exact Mass970.57
IUPAC Name[(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](C/C=N/[C@H]1OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C56H82N2O10Si/c1-14-15-19-30-42(35-36-57-48-47(68-51(61)55(8,9)10)46(67-50(60)54(5,6)7)45(40-63-48)66-49(59)53(2,3)4)58(52(62)64-39-41-28-20-16-21-29-41)37-26-27-38-65-69(56(11,12)13,43-31-22-17-23-32-43)44-33-24-18-25-34-44/h16-18,20-25,28-29,31-34,36,42,45-48H,14-15,19,26-27,30,35,37-40H2,1-13H3/b57-36+/t42-,45-,46-,47+,48+/m1/s1
InChIKeyGPOKNASQPIWABY-DMTSPWFPSA-N
XLogP10.62
TPSA139.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.36
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 177400121) is [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@H](C/C=N/[C@H]1OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is GPOKNASQPIWABY-DMTSPWFPSA-N. The full InChI is InChI=1S/C56H82N2O10Si/c1-14-15-19-30-42(35-36-57-48-47(68-51(61)55(8,9)10)46(67-50(60)54(5,6)7)45(40-63-48)66-49(59)53(2,3)4)58(52(62)64-39-41-28-20-16-21-29-41)37-26-27-38-65-69(56(11,12)13,43-31-22-17-23-32-43)44-33-24-18-25-34-44/h16-18,20-25,28-29,31-34,36,42,45-48H,14-15,19,26-27,30,35,37-40H2,1-13H3/b57-36+/t42-,45-,46-,47+,48+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 971.36 g/mol, XLogP of 10.62, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-6-[(E)-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]octylidene]amino]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177400121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).