(2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

C47H54O6Si — CID 11251211

About (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

(2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 11251211) has the molecular formula C47H54O6Si and a molecular weight of 743.03 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
• PubChem CID: 11251211
• Molecular Formula: C47H54O6Si
• Molecular Weight: 743.03 g/mol
• Exact Mass: 742.37
• IUPAC Name: (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
• SMILES: CC(C)(C)[Si](OCC/C=C/[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H54O6Si/c1-47(2,3)54(40-27-15-7-16-28-40,41-29-17-8-18-30-41)52-32-20-19-31-42-44(48)46(51-35-39-25-13-6-14-26-39)45(50-34-38-23-11-5-12-24-38)43(53-42)36-49-33-37-21-9-4-10-22-37/h4-19,21-31,42-46,48H,20,32-36H2,1-3H3/b31-19+/t42-,43-,44+,45-,46-/m1/s1
• InChIKey: YHXCVJNEURZJIS-ABLLPDKBSA-N
• XLogP: 8.03
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.03
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?

The IUPAC name of (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 11251211) is (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

What is the SMILES notation for (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?

The canonical SMILES for (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is CC(C)(C)[Si](OCC/C=C/[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?

The InChIKey is YHXCVJNEURZJIS-ABLLPDKBSA-N. The full InChI is InChI=1S/C47H54O6Si/c1-47(2,3)54(40-27-15-7-16-28-40,41-29-17-8-18-30-41)52-32-20-19-31-42-44(48)46(51-35-39-25-13-6-14-26-39)45(50-34-38-23-11-5-12-24-38)43(53-42)36-49-33-37-21-9-4-10-22-37/h4-19,21-31,42-46,48H,20,32-36H2,1-3H3/b31-19+/t42-,43-,44+,45-,46-/m1/s1.

What are the key properties of (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?

(2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 743.03 g/mol, XLogP of 8.03, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 11251211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).