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

IUPACmethyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2O[C@@]1(C)C1C(=O)C(c3c(C)cc(C)cc3C)C(=O)C12
InChIInChI=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
InChIKeyFSIMPYATIMRVIY-ZTKOQYSCSA-N
MW354.40 g/mol
LogP2.35
Rot. Bonds2

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 Namemethyl (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 CID123651993
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2O[C@@]1(C)C1C(=O)C(c3c(C)cc(C)cc3C)C(=O)C12
InChIInChI=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
InChIKeyFSIMPYATIMRVIY-ZTKOQYSCSA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).