[(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate

C25H45NO7SSi — CID 134835028

IUPAC[(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CCCOS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C25H45NO7SSi/c1-24(2,3)33-23(27)26-21(19-32-35(8,9)25(4,5)6)22(16-13-17-31-34(7,28)29)30-18-20-14-11-10-12-15-20/h10-12,14-15,21-22H,13,16-19H2,1-9H3,(H,26,27)/t21-,22+/m0/s1
InChIKeyGOGPAWITGLRJBL-FCHUYYIVSA-N
MW531.79 g/mol
LogP5.24
Rot. Bonds13

About [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate

[(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate (PubChem CID 134835028) has the molecular formula C25H45NO7SSi and a molecular weight of 531.79 g/mol. Its IUPAC name is [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate.

Molecular Properties

Compound Name[(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
PubChem CID134835028
Molecular FormulaC25H45NO7SSi
Molecular Weight531.79 g/mol
Exact Mass531.27
IUPAC Name[(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CCCOS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C25H45NO7SSi/c1-24(2,3)33-23(27)26-21(19-32-35(8,9)25(4,5)6)22(16-13-17-31-34(7,28)29)30-18-20-14-11-10-12-15-20/h10-12,14-15,21-22H,13,16-19H2,1-9H3,(H,26,27)/t21-,22+/m0/s1
InChIKeyGOGPAWITGLRJBL-FCHUYYIVSA-N
XLogP5.24
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate?
The IUPAC name of [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate (CID 134835028) is [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate.
What is the SMILES notation for [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate?
The canonical SMILES for [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CCCOS(C)(=O)=O)OCc1ccccc1.
What is the InChIKey of [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate?
The InChIKey is GOGPAWITGLRJBL-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H45NO7SSi/c1-24(2,3)33-23(27)26-21(19-32-35(8,9)25(4,5)6)22(16-13-17-31-34(7,28)29)30-18-20-14-11-10-12-15-20/h10-12,14-15,21-22H,13,16-19H2,1-9H3,(H,26,27)/t21-,22+/m0/s1.
What are the key properties of [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate?
[(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate has a molecular weight of 531.79 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate is sourced from PubChem (CID 134835028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).