(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide

C32H51NO7Si — CID 101199274

About (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide

(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide (PubChem CID 101199274) has the molecular formula C32H51NO7Si and a molecular weight of 589.85 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide
• PubChem CID: 101199274
• Molecular Formula: C32H51NO7Si
• Molecular Weight: 589.85 g/mol
• Exact Mass: 589.34
• IUPAC Name: (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide
• SMILES: COc1ccc(COC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OCc2ccc(OC)cc2)[C@H](C)C(=O)N(C)OC)cc1
• InChI: InChI=1S/C32H51NO7Si/c1-23(30(24(2)31(34)33(6)37-9)39-21-26-14-18-28(36-8)19-15-26)29(40-41(10,11)32(3,4)5)22-38-20-25-12-16-27(35-7)17-13-25/h12-19,23-24,29-30H,20-22H2,1-11H3/t23-,24-,29+,30-/m0/s1
• InChIKey: WRTIJAVRXHIORO-FCLIQBFMSA-N
• XLogP: 6.49
• TPSA: 75.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.85
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide?

The IUPAC name of (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide (CID 101199274) is (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide.

What is the SMILES notation for (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide?

The canonical SMILES for (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide is COc1ccc(COC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OCc2ccc(OC)cc2)[C@H](C)C(=O)N(C)OC)cc1.

What is the InChIKey of (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide?

The InChIKey is WRTIJAVRXHIORO-FCLIQBFMSA-N. The full InChI is InChI=1S/C32H51NO7Si/c1-23(30(24(2)31(34)33(6)37-9)39-21-26-14-18-28(36-8)19-15-26)29(40-41(10,11)32(3,4)5)22-38-20-25-12-16-27(35-7)17-13-25/h12-19,23-24,29-30H,20-22H2,1-11H3/t23-,24-,29+,30-/m0/s1.

What are the key properties of (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide?

(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide has a molecular weight of 589.85 g/mol, XLogP of 6.49, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide is sourced from PubChem (CID 101199274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).