(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol

C37H40I2N2O4Si — CID 101337444

About (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol

(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol (PubChem CID 101337444) has the molecular formula C37H40I2N2O4Si and a molecular weight of 858.63 g/mol. Its IUPAC name is (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol
• PubChem CID: 101337444
• Molecular Formula: C37H40I2N2O4Si
• Molecular Weight: 858.63 g/mol
• Exact Mass: 858.08
• IUPAC Name: (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol
• SMILES: CC(C)(C)[Si](OC[C@@H](O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)c1[nH]c(I)nc1I)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H40I2N2O4Si/c1-37(2,3)46(29-20-12-6-13-21-29,30-22-14-7-15-23-30)45-26-31(42)33(43-24-27-16-8-4-9-17-27)34(32-35(38)41-36(39)40-32)44-25-28-18-10-5-11-19-28/h4-23,31,33-34,42H,24-26H2,1-3H3,(H,40,41)/t31-,33+,34+/m1/s1
• InChIKey: YMEZIWGPIQMBFW-BJJUCXOISA-N
• XLogP: 7.40
• TPSA: 76.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.63
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol?

The IUPAC name of (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol (CID 101337444) is (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol.

What is the SMILES notation for (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol?

The canonical SMILES for (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol is CC(C)(C)[Si](OC[C@@H](O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)c1[nH]c(I)nc1I)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol?

The InChIKey is YMEZIWGPIQMBFW-BJJUCXOISA-N. The full InChI is InChI=1S/C37H40I2N2O4Si/c1-37(2,3)46(29-20-12-6-13-21-29,30-22-14-7-15-23-30)45-26-31(42)33(43-24-27-16-8-4-9-17-27)34(32-35(38)41-36(39)40-32)44-25-28-18-10-5-11-19-28/h4-23,31,33-34,42H,24-26H2,1-3H3,(H,40,41)/t31-,33+,34+/m1/s1.

What are the key properties of (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol?

(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol has a molecular weight of 858.63 g/mol, XLogP of 7.40, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol is sourced from PubChem (CID 101337444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).