(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol

C54H65IO5Si3 — CID 171122436

About (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol

(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol (PubChem CID 171122436) has the molecular formula C54H65IO5Si3 and a molecular weight of 1005.27 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol
• PubChem CID: 171122436
• Molecular Formula: C54H65IO5Si3
• Molecular Weight: 1005.27 g/mol
• Exact Mass: 1004.32
• IUPAC Name: (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@H](O)[C@@H](I)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C54H65IO5Si3/c1-52(2,3)61(41-28-16-10-17-29-41,42-30-18-11-19-31-42)57-40-47-49(59-62(53(4,5)6,43-32-20-12-21-33-43)44-34-22-13-23-35-44)50(48(55)51(56)58-47)60-63(54(7,8)9,45-36-24-14-25-37-45)46-38-26-15-27-39-46/h10-39,47-51,56H,40H2,1-9H3/t47-,48+,49-,50-,51+/m1/s1
• InChIKey: XCBRPJKVTWNDFK-DHHUHSCLSA-N
• XLogP: 8.97
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.27
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol?

The IUPAC name of (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol (CID 171122436) is (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol.

What is the SMILES notation for (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol?

The canonical SMILES for (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol is CC(C)(C)[Si](OC[C@H]1O[C@H](O)[C@@H](I)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol?

The InChIKey is XCBRPJKVTWNDFK-DHHUHSCLSA-N. The full InChI is InChI=1S/C54H65IO5Si3/c1-52(2,3)61(41-28-16-10-17-29-41,42-30-18-11-19-31-42)57-40-47-49(59-62(53(4,5)6,43-32-20-12-21-33-43)44-34-22-13-23-35-44)50(48(55)51(56)58-47)60-63(54(7,8)9,45-36-24-14-25-37-45)46-38-26-15-27-39-46/h10-39,47-51,56H,40H2,1-9H3/t47-,48+,49-,50-,51+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol?

(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol has a molecular weight of 1005.27 g/mol, XLogP of 8.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol is sourced from PubChem (CID 171122436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).