(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal

C37H46O3SSi — CID 11135752

About (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal

(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal (PubChem CID 11135752) has the molecular formula C37H46O3SSi and a molecular weight of 598.93 g/mol. Its IUPAC name is (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal.

Molecular Properties

• Compound Name: (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal
• PubChem CID: 11135752
• Molecular Formula: C37H46O3SSi
• Molecular Weight: 598.93 g/mol
• Exact Mass: 598.29
• IUPAC Name: (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal
• SMILES: C/C(C=O)=C\C=C\[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
• InChI: InChI=1S/C37H46O3SSi/c1-29(28-38)16-15-17-30(2)35-26-31(27-36(40-35)41-32-18-9-6-10-19-32)24-25-39-42(37(3,4)5,33-20-11-7-12-21-33)34-22-13-8-14-23-34/h6-23,28,30-31,35-36H,24-27H2,1-5H3/b17-15+,29-16+/t30-,31-,35-,36+/m1/s1
• InChIKey: WFPLSYYQBWNOEN-OJBPCARDSA-N
• XLogP: 8.20
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.93
LogP ≤ 5	8.20
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal?

The IUPAC name of (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal (CID 11135752) is (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal.

What is the SMILES notation for (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal?

The canonical SMILES for (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal is C/C(C=O)=C\C=C\[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1.

What is the InChIKey of (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal?

The InChIKey is WFPLSYYQBWNOEN-OJBPCARDSA-N. The full InChI is InChI=1S/C37H46O3SSi/c1-29(28-38)16-15-17-30(2)35-26-31(27-36(40-35)41-32-18-9-6-10-19-32)24-25-39-42(37(3,4)5,33-20-11-7-12-21-33)34-22-13-8-14-23-34/h6-23,28,30-31,35-36H,24-27H2,1-5H3/b17-15+,29-16+/t30-,31-,35-,36+/m1/s1.

What are the key properties of (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal?

(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal has a molecular weight of 598.93 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal is sourced from PubChem (CID 11135752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).