(1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol

C39H60O3Si2 — CID 11399456

About (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol

(1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 11399456) has the molecular formula C39H60O3Si2 and a molecular weight of 633.08 g/mol. Its IUPAC name is (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
• PubChem CID: 11399456
• Molecular Formula: C39H60O3Si2
• Molecular Weight: 633.08 g/mol
• Exact Mass: 632.41
• IUPAC Name: (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
• SMILES: CCCCCCCCC/C=C\C[C@H]1O[C@@H]([C@H](O)C#C[Si](C)(C)C)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H60O3Si2/c1-8-9-10-11-12-13-14-15-16-23-28-37-38(30-29-36(41-37)35(40)31-32-43(5,6)7)42-44(39(2,3)4,33-24-19-17-20-25-33)34-26-21-18-22-27-34/h16-27,35-38,40H,8-15,28-30H2,1-7H3/b23-16-/t35-,36-,37-,38-/m1/s1
• InChIKey: JQEHQDAGDXHCQW-OMNMRICNSA-N
• XLogP: 8.81
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.08
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?

The IUPAC name of (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 11399456) is (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol.

What is the SMILES notation for (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?

The canonical SMILES for (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol is CCCCCCCCC/C=C\C[C@H]1O[C@@H]([C@H](O)C#C[Si](C)(C)C)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?

The InChIKey is JQEHQDAGDXHCQW-OMNMRICNSA-N. The full InChI is InChI=1S/C39H60O3Si2/c1-8-9-10-11-12-13-14-15-16-23-28-37-38(30-29-36(41-37)35(40)31-32-43(5,6)7)42-44(39(2,3)4,33-24-19-17-20-25-33)34-26-21-18-22-27-34/h16-27,35-38,40H,8-15,28-30H2,1-7H3/b23-16-/t35-,36-,37-,38-/m1/s1.

What are the key properties of (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol?

(1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 633.08 g/mol, XLogP of 8.81, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxan-2-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 11399456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).