2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane

C33H42O5SSi — CID 134844185

About 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane

2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane (PubChem CID 134844185) has the molecular formula C33H42O5SSi and a molecular weight of 578.85 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
• PubChem CID: 134844185
• Molecular Formula: C33H42O5SSi
• Molecular Weight: 578.85 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
• SMILES: C=CC[C@H]1O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1OC
• InChI: InChI=1S/C33H42O5SSi/c1-6-16-31-32(36-5)29(25-39(34,35)26-17-10-7-11-18-26)30(38-31)23-24-37-40(33(2,3)4,27-19-12-8-13-20-27)28-21-14-9-15-22-28/h6-15,17-22,29-32H,1,16,23-25H2,2-5H3/t29-,30-,31+,32+/m0/s1
• InChIKey: VZITVLPWOYTTDG-GASGPIRDSA-N
• XLogP: 5.40
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.85
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane?

The IUPAC name of 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane (CID 134844185) is 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane.

What is the SMILES notation for 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane?

The canonical SMILES for 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane is C=CC[C@H]1O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1OC.

What is the InChIKey of 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane?

The InChIKey is VZITVLPWOYTTDG-GASGPIRDSA-N. The full InChI is InChI=1S/C33H42O5SSi/c1-6-16-31-32(36-5)29(25-39(34,35)26-17-10-7-11-18-26)30(38-31)23-24-37-40(33(2,3)4,27-19-12-8-13-20-27)28-21-14-9-15-22-28/h6-15,17-22,29-32H,1,16,23-25H2,2-5H3/t29-,30-,31+,32+/m0/s1.

What are the key properties of 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane?

2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane has a molecular weight of 578.85 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 134844185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).