2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one

C31H46O9SSi — CID 10995735

About 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one

2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one (PubChem CID 10995735) has the molecular formula C31H46O9SSi and a molecular weight of 622.85 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
• PubChem CID: 10995735
• Molecular Formula: C31H46O9SSi
• Molecular Weight: 622.85 g/mol
• Exact Mass: 622.26
• IUPAC Name: 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
• SMILES: COC(CC(C(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1)(OC)OC
• InChI: InChI=1S/C31H46O9SSi/c1-29(2,3)42(9,10)40-26(22-17-13-11-14-18-22)28-27(38-30(4,5)39-28)25(32)24(21-31(35-6,36-7)37-8)41(33,34)23-19-15-12-16-20-23/h11-20,24,26-28H,21H2,1-10H3/t24?,26-,27-,28-/m1/s1
• InChIKey: ZCTUQHKQDMEUEF-UYIWATPZSA-N
• XLogP: 5.66
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one?

The IUPAC name of 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one (CID 10995735) is 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one.

What is the SMILES notation for 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one?

The canonical SMILES for 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one is COC(CC(C(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1)(OC)OC.

What is the InChIKey of 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one?

The InChIKey is ZCTUQHKQDMEUEF-UYIWATPZSA-N. The full InChI is InChI=1S/C31H46O9SSi/c1-29(2,3)42(9,10)40-26(22-17-13-11-14-18-22)28-27(38-30(4,5)39-28)25(32)24(21-31(35-6,36-7)37-8)41(33,34)23-19-15-12-16-20-23/h11-20,24,26-28H,21H2,1-10H3/t24?,26-,27-,28-/m1/s1.

What are the key properties of 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one?

2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one has a molecular weight of 622.85 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one is sourced from PubChem (CID 10995735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).