(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol

C30H38O4SSi — CID 11060415

About (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol

(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol (PubChem CID 11060415) has the molecular formula C30H38O4SSi and a molecular weight of 522.78 g/mol. Its IUPAC name is (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol.

Molecular Properties

• Compound Name: (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol
• PubChem CID: 11060415
• Molecular Formula: C30H38O4SSi
• Molecular Weight: 522.78 g/mol
• Exact Mass: 522.23
• IUPAC Name: (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol
• SMILES: C=CC[C@H](O)[C@@H](C)[C@@H](CS(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H38O4SSi/c1-6-16-28(31)24(2)29(23-35(32,33)25-17-10-7-11-18-25)34-36(30(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-22,24,28-29,31H,1,16,23H2,2-5H3/t24-,28+,29-/m1/s1
• InChIKey: UAHLZPDPHZBVCD-OFQAEJFBSA-N
• XLogP: 4.98
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.78
LogP ≤ 5	4.98
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 (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol?

The IUPAC name of (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol (CID 11060415) is (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol.

What is the SMILES notation for (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol?

The canonical SMILES for (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol is C=CC[C@H](O)[C@@H](C)[C@@H](CS(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol?

The InChIKey is UAHLZPDPHZBVCD-OFQAEJFBSA-N. The full InChI is InChI=1S/C30H38O4SSi/c1-6-16-28(31)24(2)29(23-35(32,33)25-17-10-7-11-18-25)34-36(30(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-22,24,28-29,31H,1,16,23H2,2-5H3/t24-,28+,29-/m1/s1.

What are the key properties of (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol?

(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol has a molecular weight of 522.78 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol is sourced from PubChem (CID 11060415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).