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

C31H48O9SSi — CID 11072229

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

(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol (PubChem CID 11072229) has the molecular formula C31H48O9SSi and a molecular weight of 624.87 g/mol. Its IUPAC name is (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol.

Molecular Properties

• Compound Name: (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol
• PubChem CID: 11072229
• Molecular Formula: C31H48O9SSi
• Molecular Weight: 624.87 g/mol
• Exact Mass: 624.28
• IUPAC Name: (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol
• SMILES: COC(CC([C@H](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/C31H48O9SSi/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/h11-20,24-28,32H,21H2,1-10H3/t24?,25-,26+,27+,28+/m0/s1
• InChIKey: URGWAEWTPWCCPT-OOTAPUKVSA-N
• XLogP: 5.46
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.87
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
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 (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol?

The IUPAC name of (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol (CID 11072229) is (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol.

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

The canonical SMILES for (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol is COC(CC([C@H](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 (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol?

The InChIKey is URGWAEWTPWCCPT-OOTAPUKVSA-N. The full InChI is InChI=1S/C31H48O9SSi/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/h11-20,24-28,32H,21H2,1-10H3/t24?,25-,26+,27+,28+/m0/s1.

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

(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol has a molecular weight of 624.87 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol is sourced from PubChem (CID 11072229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).