methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate

C26H46O6Si — CID 52951078

About methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate

methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate (PubChem CID 52951078) has the molecular formula C26H46O6Si and a molecular weight of 482.73 g/mol. Its IUPAC name is methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate.

Molecular Properties

• Compound Name: methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate
• PubChem CID: 52951078
• Molecular Formula: C26H46O6Si
• Molecular Weight: 482.73 g/mol
• Exact Mass: 482.31
• IUPAC Name: methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate
• SMILES: COC(=O)C(C)(C)[C@@H](OC)[C@H](C)[C@H](CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H46O6Si/c1-19(23(29-8)26(5,6)24(27)30-9)22(32-33(10,11)25(2,3)4)16-17-31-18-20-12-14-21(28-7)15-13-20/h12-15,19,22-23H,16-18H2,1-11H3/t19-,22+,23+/m1/s1
• InChIKey: GAMHTPMKQUXALW-OIBXWCBGSA-N
• XLogP: 5.84
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate?

The IUPAC name of methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate (CID 52951078) is methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate.

What is the SMILES notation for methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate?

The canonical SMILES for methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate is COC(=O)C(C)(C)[C@@H](OC)[C@H](C)[C@H](CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate?

The InChIKey is GAMHTPMKQUXALW-OIBXWCBGSA-N. The full InChI is InChI=1S/C26H46O6Si/c1-19(23(29-8)26(5,6)24(27)30-9)22(32-33(10,11)25(2,3)4)16-17-31-18-20-12-14-21(28-7)15-13-20/h12-15,19,22-23H,16-18H2,1-11H3/t19-,22+,23+/m1/s1.

What are the key properties of methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate?

methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate has a molecular weight of 482.73 g/mol, XLogP of 5.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate is sourced from PubChem (CID 52951078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).