(5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one

C35H38O7SSi — CID 11093404

About (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one

(5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one (PubChem CID 11093404) has the molecular formula C35H38O7SSi and a molecular weight of 630.84 g/mol. Its IUPAC name is (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one.

Molecular Properties

• Compound Name: (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one
• PubChem CID: 11093404
• Molecular Formula: C35H38O7SSi
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.21
• IUPAC Name: (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one
• SMILES: CC(C)(C)[Si](O[C@@H](c1ccccc1)[C@@H](O)[C@H](O)[C@H]1OC(=O)CC1S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H38O7SSi/c1-35(2,3)44(27-20-12-6-13-21-27,28-22-14-7-15-23-28)42-33(25-16-8-4-9-17-25)31(37)32(38)34-29(24-30(36)41-34)43(39,40)26-18-10-5-11-19-26/h4-23,29,31-34,37-38H,24H2,1-3H3/t29?,31-,32-,33-,34-/m0/s1
• InChIKey: DXGYPKMDJVIRAH-ZTLDWJDHSA-N
• XLogP: 4.18
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one?

The IUPAC name of (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one (CID 11093404) is (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one.

What is the SMILES notation for (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one?

The canonical SMILES for (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one is CC(C)(C)[Si](O[C@@H](c1ccccc1)[C@@H](O)[C@H](O)[C@H]1OC(=O)CC1S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one?

The InChIKey is DXGYPKMDJVIRAH-ZTLDWJDHSA-N. The full InChI is InChI=1S/C35H38O7SSi/c1-35(2,3)44(27-20-12-6-13-21-27,28-22-14-7-15-23-28)42-33(25-16-8-4-9-17-25)31(37)32(38)34-29(24-30(36)41-34)43(39,40)26-18-10-5-11-19-26/h4-23,29,31-34,37-38H,24H2,1-3H3/t29?,31-,32-,33-,34-/m0/s1.

What are the key properties of (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one?

(5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one has a molecular weight of 630.84 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one is sourced from PubChem (CID 11093404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).