ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C29H43NO7Si — CID 54768250

About ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 54768250) has the molecular formula C29H43NO7Si and a molecular weight of 545.75 g/mol. Its IUPAC name is ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 54768250
• Molecular Formula: C29H43NO7Si
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.28
• IUPAC Name: ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CCOC(=O)[C@H](O)[C@@H](O)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H43NO7Si/c1-8-35-26(33)25(32)24(31)19-21(30-27(34)37-28(2,3)4)20-36-38(29(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24-25,31-32H,8,19-20H2,1-7H3,(H,30,34)/t21-,24-,25+/m0/s1
• InChIKey: XGYNZDBNQBEJKK-GVXSCFBNSA-N
• XLogP: 3.13
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 54768250) is ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCOC(=O)[C@H](O)[C@@H](O)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is XGYNZDBNQBEJKK-GVXSCFBNSA-N. The full InChI is InChI=1S/C29H43NO7Si/c1-8-35-26(33)25(32)24(31)19-21(30-27(34)37-28(2,3)4)20-36-38(29(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24-25,31-32H,8,19-20H2,1-7H3,(H,30,34)/t21-,24-,25+/m0/s1.

What are the key properties of ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 545.75 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 54768250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).