(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol

C22H38O4Si — CID 134841574

About (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol

(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol (PubChem CID 134841574) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol.

Molecular Properties

• Compound Name: (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
• PubChem CID: 134841574
• Molecular Formula: C22H38O4Si
• Molecular Weight: 394.63 g/mol
• Exact Mass: 394.25
• IUPAC Name: (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
• SMILES: COc1ccc(COC[C@@H](C)[C@@H](O)/C=C(\C)CO[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C22H38O4Si/c1-17(14-26-27(7,8)22(3,4)5)13-21(23)18(2)15-25-16-19-9-11-20(24-6)12-10-19/h9-13,18,21,23H,14-16H2,1-8H3/b17-13+/t18-,21+/m1/s1
• InChIKey: LBSMADLHZCDVHR-IUPPMXBZSA-N
• XLogP: 5.18
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol?

The IUPAC name of (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol (CID 134841574) is (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol.

What is the SMILES notation for (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol?

The canonical SMILES for (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol is COc1ccc(COC[C@@H](C)[C@@H](O)/C=C(\C)CO[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol?

The InChIKey is LBSMADLHZCDVHR-IUPPMXBZSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-17(14-26-27(7,8)22(3,4)5)13-21(23)18(2)15-25-16-19-9-11-20(24-6)12-10-19/h9-13,18,21,23H,14-16H2,1-8H3/b17-13+/t18-,21+/m1/s1.

What are the key properties of (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol?

(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol has a molecular weight of 394.63 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol is sourced from PubChem (CID 134841574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).