(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal

C25H42O4Si — CID 11750897

About (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal

(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal (PubChem CID 11750897) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal.

Molecular Properties

• Compound Name: (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
• PubChem CID: 11750897
• Molecular Formula: C25H42O4Si
• Molecular Weight: 434.69 g/mol
• Exact Mass: 434.29
• IUPAC Name: (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
• SMILES: COc1ccc(CO[C@@H](C)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)cc1
• InChI: InChI=1S/C25H42O4Si/c1-18(21(4)28-17-22-11-13-23(27-8)14-12-22)15-19(2)24(20(3)16-26)29-30(9,10)25(5,6)7/h11-16,18,20-21,24H,17H2,1-10H3/b19-15+/t18-,20-,21-,24-/m0/s1
• InChIKey: NQGNATCNEXEPPG-CSCJMKHBSA-N
• XLogP: 6.41
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.69
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal?

The IUPAC name of (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal (CID 11750897) is (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal.

What is the SMILES notation for (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal?

The canonical SMILES for (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal is COc1ccc(CO[C@@H](C)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)cc1.

What is the InChIKey of (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal?

The InChIKey is NQGNATCNEXEPPG-CSCJMKHBSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-18(21(4)28-17-22-11-13-23(27-8)14-12-22)15-19(2)24(20(3)16-26)29-30(9,10)25(5,6)7/h11-16,18,20-21,24H,17H2,1-10H3/b19-15+/t18-,20-,21-,24-/m0/s1.

What are the key properties of (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal?

(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal has a molecular weight of 434.69 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal is sourced from PubChem (CID 11750897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).