(E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one

C23H46O3Si — CID 11188731

About (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one

(E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one (PubChem CID 11188731) has the molecular formula C23H46O3Si and a molecular weight of 398.70 g/mol. Its IUPAC name is (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one.

Molecular Properties

• Compound Name: (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one
• PubChem CID: 11188731
• Molecular Formula: C23H46O3Si
• Molecular Weight: 398.70 g/mol
• Exact Mass: 398.32
• IUPAC Name: (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one
• SMILES: CCC[C@@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC
• InChI: InChI=1S/C23H46O3Si/c1-12-14-16(3)15-17(4)22(26-27(10,11)23(7,8)9)19(6)21(25)18(5)20(24)13-2/h15-16,18-20,22,24H,12-14H2,1-11H3/b17-15+/t16-,18-,19+,20+,22-/m1/s1
• InChIKey: JDLQCJGIBWHOPU-JTALBGIHSA-N
• XLogP: 6.37
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.70
LogP ≤ 5	6.37
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 (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one?

The IUPAC name of (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one (CID 11188731) is (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one.

What is the SMILES notation for (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one?

The canonical SMILES for (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one is CCC[C@@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC.

What is the InChIKey of (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one?

The InChIKey is JDLQCJGIBWHOPU-JTALBGIHSA-N. The full InChI is InChI=1S/C23H46O3Si/c1-12-14-16(3)15-17(4)22(26-27(10,11)23(7,8)9)19(6)21(25)18(5)20(24)13-2/h15-16,18-20,22,24H,12-14H2,1-11H3/b17-15+/t16-,18-,19+,20+,22-/m1/s1.

What are the key properties of (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one?

(E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one has a molecular weight of 398.70 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one is sourced from PubChem (CID 11188731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).