2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde

C29H52O7SSi2 — CID 58991089

About 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde

2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde (PubChem CID 58991089) has the molecular formula C29H52O7SSi2 and a molecular weight of 600.97 g/mol. Its IUPAC name is 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
• PubChem CID: 58991089
• Molecular Formula: C29H52O7SSi2
• Molecular Weight: 600.97 g/mol
• Exact Mass: 600.30
• IUPAC Name: 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
• SMILES: CO[C@H]1[C@@H](C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(CC=O)[C@@H]1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H52O7SSi2/c1-28(2,3)38(8,9)34-20-22(36-39(10,11)29(4,5)6)19-26-27(33-7)24(25(35-26)17-18-30)21-37(31,32)23-15-13-12-14-16-23/h12-16,18,22,24-27H,17,19-21H2,1-11H3/t22-,24+,25?,26-,27-/m1/s1
• InChIKey: LHMXTZSRSFQTQK-KFBSJCFOSA-N
• XLogP: 6.25
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde?

The IUPAC name of 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde (CID 58991089) is 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde.

What is the SMILES notation for 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde?

The canonical SMILES for 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde is CO[C@H]1[C@@H](C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(CC=O)[C@@H]1CS(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde?

The InChIKey is LHMXTZSRSFQTQK-KFBSJCFOSA-N. The full InChI is InChI=1S/C29H52O7SSi2/c1-28(2,3)38(8,9)34-20-22(36-39(10,11)29(4,5)6)19-26-27(33-7)24(25(35-26)17-18-30)21-37(31,32)23-15-13-12-14-16-23/h12-16,18,22,24-27H,17,19-21H2,1-11H3/t22-,24+,25?,26-,27-/m1/s1.

What are the key properties of 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde?

2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde has a molecular weight of 600.97 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde is sourced from PubChem (CID 58991089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).