(2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one

C23H44O3Si — CID 16663542

About (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one

(2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one (PubChem CID 16663542) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one.

Molecular Properties

• Compound Name: (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one
• PubChem CID: 16663542
• Molecular Formula: C23H44O3Si
• Molecular Weight: 396.69 g/mol
• Exact Mass: 396.31
• IUPAC Name: (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one
• SMILES: C=C[C@@H](CC)[C@@H](C[C@@H](O)[C@H](C)C(=O)[C@@H](C)C/C=C/C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H44O3Si/c1-11-14-15-17(4)22(25)18(5)20(24)16-21(19(12-2)13-3)26-27(9,10)23(6,7)8/h11-12,14,17-21,24H,2,13,15-16H2,1,3-10H3/b14-11+/t17-,18-,19-,20+,21+/m0/s1
• InChIKey: QJJGYNOVIHLMEP-IVTIZKALSA-N
• XLogP: 6.15
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.69
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one?

The IUPAC name of (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one (CID 16663542) is (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one.

What is the SMILES notation for (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one?

The canonical SMILES for (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one is C=C[C@@H](CC)[C@@H](C[C@@H](O)[C@H](C)C(=O)[C@@H](C)C/C=C/C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one?

The InChIKey is QJJGYNOVIHLMEP-IVTIZKALSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-11-14-15-17(4)22(25)18(5)20(24)16-21(19(12-2)13-3)26-27(9,10)23(6,7)8/h11-12,14,17-21,24H,2,13,15-16H2,1,3-10H3/b14-11+/t17-,18-,19-,20+,21+/m0/s1.

What are the key properties of (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one?

(2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one has a molecular weight of 396.69 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one is sourced from PubChem (CID 16663542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).