(5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one

C21H42O2Si2 — CID 15828738

About (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one

(5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one (PubChem CID 15828738) has the molecular formula C21H42O2Si2 and a molecular weight of 382.74 g/mol. Its IUPAC name is (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one.

Molecular Properties

• Compound Name: (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one
• PubChem CID: 15828738
• Molecular Formula: C21H42O2Si2
• Molecular Weight: 382.74 g/mol
• Exact Mass: 382.27
• IUPAC Name: (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one
• SMILES: CCCCC[C@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1[Si](C)(C)C
• InChI: InChI=1S/C21H42O2Si2/c1-10-11-12-13-17-14-18(22)15-19(16-20(17)24(5,6)7)23-25(8,9)21(2,3)4/h16-17,20H,10-15H2,1-9H3/t17-,20-/m0/s1
• InChIKey: ATNPXRJWHVSVSD-PXNSSMCTSA-N
• XLogP: 7.16
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.74
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one?

The IUPAC name of (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one (CID 15828738) is (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one.

What is the SMILES notation for (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one?

The canonical SMILES for (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one is CCCCC[C@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1[Si](C)(C)C.

What is the InChIKey of (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one?

The InChIKey is ATNPXRJWHVSVSD-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H42O2Si2/c1-10-11-12-13-17-14-18(22)15-19(16-20(17)24(5,6)7)23-25(8,9)21(2,3)4/h16-17,20H,10-15H2,1-9H3/t17-,20-/m0/s1.

What are the key properties of (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one?

(5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one has a molecular weight of 382.74 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one is sourced from PubChem (CID 15828738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).