(Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol

C25H46O4Si — CID 24756154

About (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol

(Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol (PubChem CID 24756154) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol.

Molecular Properties

• Compound Name: (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol
• PubChem CID: 24756154
• Molecular Formula: C25H46O4Si
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.32
• IUPAC Name: (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol
• SMILES: CC#CC[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C\COC1CCCCO1
• InChI: InChI=1S/C25H46O4Si/c1-9-10-16-22(26)21(3)24(29-30(7,8)25(4,5)6)20(2)15-11-13-18-27-23-17-12-14-19-28-23/h11,13,20-24,26H,12,14-19H2,1-8H3/b13-11-/t20-,21-,22+,23?,24-/m1/s1
• InChIKey: DNSUHAROTXYHQY-ZNPIMZRGSA-N
• XLogP: 5.91
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol?

The IUPAC name of (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol (CID 24756154) is (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol.

What is the SMILES notation for (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol?

The canonical SMILES for (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol is CC#CC[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C\COC1CCCCO1.

What is the InChIKey of (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol?

The InChIKey is DNSUHAROTXYHQY-ZNPIMZRGSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-9-10-16-22(26)21(3)24(29-30(7,8)25(4,5)6)20(2)15-11-13-18-27-23-17-12-14-19-28-23/h11,13,20-24,26H,12,14-19H2,1-8H3/b13-11-/t20-,21-,22+,23?,24-/m1/s1.

What are the key properties of (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol?

(Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol has a molecular weight of 438.73 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol is sourced from PubChem (CID 24756154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).