Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate

C₂₁H₂₂O₅ — CID 123651993

About Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate

Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate (PubChem CID 123651993) has the molecular formula C₂₁H₂₂O₅ and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate.

Molecular Properties

• Compound Name: Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate
• PubChem CID: 123651993
• Molecular Formula: C₂₁H₂₂O₅
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.15
• IUPAC Name: methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate
• SMILES: COC(=O)C1=C[C@@H]2O[C@@]1(C)C1C(=O)C(c3c(C)cc(C)cc3C)C(=O)C12
• InChI: InChI=1S/C21H22O5/c1-9-6-10(2)14(11(3)7-9)16-18(22)15-13-8-12(20(24)25-5)21(4,26-13)17(15)19(16)23/h6-8,13,15-17H,1-5H3/t13-,15?,16?,17?,21+/m0/s1
• InChIKey: FSIMPYATIMRVIY-ZTKOQYSCSA-N
• XLogP: 2.35
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.40
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate?

The IUPAC name of Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate (CID 123651993) is methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate.

What is the SMILES notation for Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate?

The canonical SMILES for Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate is COC(=O)C1=C[C@@H]2O[C@@]1(C)C1C(=O)C(c3c(C)cc(C)cc3C)C(=O)C12.

What is the InChIKey of Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate?

The InChIKey is FSIMPYATIMRVIY-ZTKOQYSCSA-N. The full InChI is InChI=1S/C21H22O5/c1-9-6-10(2)14(11(3)7-9)16-18(22)15-13-8-12(20(24)25-5)21(4,26-13)17(15)19(16)23/h6-8,13,15-17H,1-5H3/t13-,15?,16?,17?,21+/m0/s1.

What are the key properties of Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate?

Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate is sourced from PubChem (CID 123651993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123651993 — identifiers, structure, computed properties (public domain)

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