(E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol

C30H43Cl3O2Si — CID 46915467

About (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol

(E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol (PubChem CID 46915467) has the molecular formula C30H43Cl3O2Si and a molecular weight of 570.12 g/mol. Its IUPAC name is (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol.

Molecular Properties

• Compound Name: (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol
• PubChem CID: 46915467
• Molecular Formula: C30H43Cl3O2Si
• Molecular Weight: 570.12 g/mol
• Exact Mass: 568.21
• IUPAC Name: (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol
• SMILES: C/C=C/[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H43Cl3O2Si/c1-5-17-27(34)29(33)28(32)26(31)22-15-7-6-8-16-23-35-36(30(2,3)4,24-18-11-9-12-19-24)25-20-13-10-14-21-25/h5,9-14,17-21,26-29,34H,6-8,15-16,22-23H2,1-4H3/b17-5+/t26-,27-,28+,29+/m1/s1
• InChIKey: AZIJDTAOLLFNQX-JRJIFQOASA-N
• XLogP: 7.66
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol?

The IUPAC name of (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol (CID 46915467) is (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol.

What is the SMILES notation for (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol?

The canonical SMILES for (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol is C/C=C/[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol?

The InChIKey is AZIJDTAOLLFNQX-JRJIFQOASA-N. The full InChI is InChI=1S/C30H43Cl3O2Si/c1-5-17-27(34)29(33)28(32)26(31)22-15-7-6-8-16-23-35-36(30(2,3)4,24-18-11-9-12-19-24)25-20-13-10-14-21-25/h5,9-14,17-21,26-29,34H,6-8,15-16,22-23H2,1-4H3/b17-5+/t26-,27-,28+,29+/m1/s1.

What are the key properties of (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol?

(E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol has a molecular weight of 570.12 g/mol, XLogP of 7.66, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol is sourced from PubChem (CID 46915467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).