(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione

C23H44O3Si — CID 59123698

About (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione

(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione (PubChem CID 59123698) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione
• PubChem CID: 59123698
• Molecular Formula: C23H44O3Si
• Molecular Weight: 396.69 g/mol
• Exact Mass: 396.31
• IUPAC Name: (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione
• SMILES: C=CC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H44O3Si/c1-13-14-16(2)18(4)19(5)21(25)23(9,10)20(15-17(3)24)26-27(11,12)22(6,7)8/h13,16,18-20H,1,14-15H2,2-12H3/t16-,18-,19+,20-/m0/s1
• InChIKey: YSYYRZYWMJFLIC-FFGOWVMKSA-N
• XLogP: 6.44
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.69
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
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 (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione (CID 59123698) is (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione is C=CC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione?

The InChIKey is YSYYRZYWMJFLIC-FFGOWVMKSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-13-14-16(2)18(4)19(5)21(25)23(9,10)20(15-17(3)24)26-27(11,12)22(6,7)8/h13,16,18-20H,1,14-15H2,2-12H3/t16-,18-,19+,20-/m0/s1.

What are the key properties of (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione?

(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione has a molecular weight of 396.69 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione is sourced from PubChem (CID 59123698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).