5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one

C26H44O5Si — CID 158570377

About 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one

5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 158570377) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

• Compound Name: 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
• PubChem CID: 158570377
• Molecular Formula: C26H44O5Si
• Molecular Weight: 464.72 g/mol
• Exact Mass: 464.30
• IUPAC Name: 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
• SMILES: CCC(CC)[C@H]1CC(C(=O)C2=C(C)OC(C)(C)OC2=O)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C26H44O5Si/c1-12-18(13-2)19-14-20(16(3)21(15-19)31-32(10,11)25(5,6)7)23(27)22-17(4)29-26(8,9)30-24(22)28/h18-19,21H,12-15H2,1-11H3/t19-,21-/m0/s1
• InChIKey: LEOWKRYFROZXMJ-FPOVZHCZSA-N
• XLogP: 6.69
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.72
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?

The IUPAC name of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 158570377) is 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

What is the SMILES notation for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?

The canonical SMILES for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CCC(CC)[C@H]1CC(C(=O)C2=C(C)OC(C)(C)OC2=O)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?

The InChIKey is LEOWKRYFROZXMJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-12-18(13-2)19-14-20(16(3)21(15-19)31-32(10,11)25(5,6)7)23(27)22-17(4)29-26(8,9)30-24(22)28/h18-19,21H,12-15H2,1-11H3/t19-,21-/m0/s1.

What are the key properties of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?

5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 464.72 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 158570377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).