2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

C46H76O12S2Si2 — CID 160574279

About 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (PubChem CID 160574279) has the molecular formula C46H76O12S2Si2 and a molecular weight of 941.41 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
• PubChem CID: 160574279
• Molecular Formula: C46H76O12S2Si2
• Molecular Weight: 941.41 g/mol
• Exact Mass: 940.43
• IUPAC Name: 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
• SMILES: C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.C[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H52O6SSi2.C17H24O6S/c1-22-25(21-36(31,32)24-15-13-12-14-16-24)26(17-18-30)34-27(22)19-23(35-38(10,11)29(5,6)7)20-33-37(8,9)28(2,3)4;1-2-6-15-14(17(20)16(23-15)9-12(19)10-18)11-24(21,22)13-7-4-3-5-8-13/h12-16,18,22-23,25-27H,17,19-21H2,1-11H3;2-5,7-8,12,14-20H,1,6,9-11H2/t22-,23+,25-,26+,27-;12-,14-,15-,16+,17+/m10/s1
• InChIKey: RAYFWUZLNNVBHZ-OVQHTUKZSA-N
• XLogP: 7.40
• TPSA: 182.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.41
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?

The IUPAC name of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (CID 160574279) is 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.

What is the SMILES notation for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?

The canonical SMILES for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.C[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?

The InChIKey is RAYFWUZLNNVBHZ-OVQHTUKZSA-N. The full InChI is InChI=1S/C29H52O6SSi2.C17H24O6S/c1-22-25(21-36(31,32)24-15-13-12-14-16-24)26(17-18-30)34-27(22)19-23(35-38(10,11)29(5,6)7)20-33-37(8,9)28(2,3)4;1-2-6-15-14(17(20)16(23-15)9-12(19)10-18)11-24(21,22)13-7-4-3-5-8-13/h12-16,18,22-23,25-27H,17,19-21H2,1-11H3;2-5,7-8,12,14-20H,1,6,9-11H2/t22-,23+,25-,26+,27-;12-,14-,15-,16+,17+/m10/s1.

What are the key properties of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?

2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol has a molecular weight of 941.41 g/mol, XLogP of 7.40, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 160574279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).