8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C10H12O3 — CID 11983552

IUPAC8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H12O3/c1-4-2-5-3-6(4)8-7(5)9(11)13-10(8)12/h4-8H,2-3H2,1H3
InChIKeyMNMYUIQDDJHUNG-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.98
Rot. Bonds

About 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11983552) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11983552
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H12O3/c1-4-2-5-3-6(4)8-7(5)9(11)13-10(8)12/h4-8H,2-3H2,1H3
InChIKeyMNMYUIQDDJHUNG-UHFFFAOYSA-N
XLogP0.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-norbornanecarboxylate
CID 261531
cis-3,6-Endomethylene tetrahydrophthalic anhydride
CID 10931793
Hexahydro-3,6-methanophthalic anhydride
CID 96196
Methyl 6-oxobicyclo(2.2.1)heptane-2-carboxylate
CID 12268689
2,3-Norbornanedicarboxylic acid anhydride, exo-
CID 10535053
4,7-Methano-1H-indene-5-carboxylic acid, octahydro-, ethyl ester
CID 109171
4'-Oxaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0,2,6]decane]-3',5'-dione
CID 58580309
rel-(3aR,4R,7S,7aS)-8-(1-methylethylidene)hexahydro-4,7-methano-2-benzofuran-1,3-dione
CID 639345
2-Methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 4231775
4,7-dimethyltetrahydro-4,7-methano-2-benzofuran-1,3,5(4H)-trione
CID 565011
rac-methyl (1R,2S,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 12268690
methyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 12204324

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11983552) is 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CC1CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is MNMYUIQDDJHUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-4-2-5-3-6(4)8-7(5)9(11)13-10(8)12/h4-8H,2-3H2,1H3.
What are the key properties of 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 180.20 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11983552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).