[(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate

C46H63NO6Si2 — CID 66559471

About [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate

[(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate (PubChem CID 66559471) has the molecular formula C46H63NO6Si2 and a molecular weight of 782.18 g/mol. Its IUPAC name is [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate
• PubChem CID: 66559471
• Molecular Formula: C46H63NO6Si2
• Molecular Weight: 782.18 g/mol
• Exact Mass: 781.42
• IUPAC Name: [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H](OC(=O)c1ccccc1)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C46H63NO6Si2/c1-45(2,3)54(7,8)51-34-40(52-44(50)38-29-21-14-22-30-38)42(49)43(53-55(9,10)46(4,5)6)41(48)39(31-35-23-15-11-16-24-35)47(32-36-25-17-12-18-26-36)33-37-27-19-13-20-28-37/h11-30,39-41,43,48H,31-34H2,1-10H3/t39-,40-,41+,43+/m0/s1
• InChIKey: BKZIWGSGDHZTOY-CYGQURNUSA-N
• XLogP: 9.87
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.18
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
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 [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate?

The IUPAC name of [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate (CID 66559471) is [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate.

What is the SMILES notation for [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate?

The canonical SMILES for [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate is CC(C)(C)[Si](C)(C)OC[C@H](OC(=O)c1ccccc1)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate?

The InChIKey is BKZIWGSGDHZTOY-CYGQURNUSA-N. The full InChI is InChI=1S/C46H63NO6Si2/c1-45(2,3)54(7,8)51-34-40(52-44(50)38-29-21-14-22-30-38)42(49)43(53-55(9,10)46(4,5)6)41(48)39(31-35-23-15-11-16-24-35)47(32-36-25-17-12-18-26-36)33-37-27-19-13-20-28-37/h11-30,39-41,43,48H,31-34H2,1-10H3/t39-,40-,41+,43+/m0/s1.

What are the key properties of [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate?

[(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate has a molecular weight of 782.18 g/mol, XLogP of 9.87, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate is sourced from PubChem (CID 66559471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).