(1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol

C28H44O6SSi — CID 11191893

About (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol

(1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol (PubChem CID 11191893) has the molecular formula C28H44O6SSi and a molecular weight of 536.81 g/mol. Its IUPAC name is (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol.

Molecular Properties

• Compound Name: (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol
• PubChem CID: 11191893
• Molecular Formula: C28H44O6SSi
• Molecular Weight: 536.81 g/mol
• Exact Mass: 536.26
• IUPAC Name: (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol
• SMILES: CC[Si](CC)(CC)/C(=C/[C@H]1O[C@H]2C[C@@H](C)C[C@H]3OCCC[C@@H]3O[C@@H]2C[C@@H]1O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H44O6SSi/c1-5-36(6-2,7-3)28(35(30,31)21-12-9-8-10-13-21)19-24-22(29)18-27-26(34-24)17-20(4)16-25-23(33-27)14-11-15-32-25/h8-10,12-13,19-20,22-27,29H,5-7,11,14-18H2,1-4H3/b28-19+/t20-,22-,23-,24+,25+,26-,27+/m0/s1
• InChIKey: LXRBMGSXMDAAMH-WBUNKOKFSA-N
• XLogP: 5.27
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.81
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol?

The IUPAC name of (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol (CID 11191893) is (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol.

What is the SMILES notation for (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol?

The canonical SMILES for (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol is CC[Si](CC)(CC)/C(=C/[C@H]1O[C@H]2C[C@@H](C)C[C@H]3OCCC[C@@H]3O[C@@H]2C[C@@H]1O)S(=O)(=O)c1ccccc1.

What is the InChIKey of (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol?

The InChIKey is LXRBMGSXMDAAMH-WBUNKOKFSA-N. The full InChI is InChI=1S/C28H44O6SSi/c1-5-36(6-2,7-3)28(35(30,31)21-12-9-8-10-13-21)19-24-22(29)18-27-26(34-24)17-20(4)16-25-23(33-27)14-11-15-32-25/h8-10,12-13,19-20,22-27,29H,5-7,11,14-18H2,1-4H3/b28-19+/t20-,22-,23-,24+,25+,26-,27+/m0/s1.

What are the key properties of (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol?

(1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol has a molecular weight of 536.81 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol is sourced from PubChem (CID 11191893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).