(2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal

C32H40O5SSi — CID 11467175

About (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal

(2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal (PubChem CID 11467175) has the molecular formula C32H40O5SSi and a molecular weight of 564.82 g/mol. Its IUPAC name is (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal.

Molecular Properties

• Compound Name: (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal
• PubChem CID: 11467175
• Molecular Formula: C32H40O5SSi
• Molecular Weight: 564.82 g/mol
• Exact Mass: 564.24
• IUPAC Name: (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal
• SMILES: C[C@@H](C=O)CC(=O)C([C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H40O5SSi/c1-25(24-33)23-30(34)31(38(35,36)27-15-9-6-10-16-27)26(2)21-22-37-39(32(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,24-26,31H,21-23H2,1-5H3/t25-,26+,31?/m1/s1
• InChIKey: FYJVDSPQEWIXAO-FKCWEYQYSA-N
• XLogP: 5.23
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.82
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal?

The IUPAC name of (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal (CID 11467175) is (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal.

What is the SMILES notation for (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal?

The canonical SMILES for (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal is C[C@@H](C=O)CC(=O)C([C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal?

The InChIKey is FYJVDSPQEWIXAO-FKCWEYQYSA-N. The full InChI is InChI=1S/C32H40O5SSi/c1-25(24-33)23-30(34)31(38(35,36)27-15-9-6-10-16-27)26(2)21-22-37-39(32(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,24-26,31H,21-23H2,1-5H3/t25-,26+,31?/m1/s1.

What are the key properties of (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal?

(2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal has a molecular weight of 564.82 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal is sourced from PubChem (CID 11467175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).