2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione

C15H20O3 — CID 123686463

IUPAC2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione
SMILESCC1C(=O)OC(=O)C2(C)C3C=CC(CC3)C2C1C
InChIInChI=1S/C15H20O3/c1-8-9(2)13(16)18-14(17)15(3)11-6-4-10(5-7-11)12(8)15/h4,6,8-12H,5,7H2,1-3H3
InChIKeyDIVCBMLDNKYWAO-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.56
Rot. Bonds

About 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione

2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione (PubChem CID 123686463) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione.

Molecular Properties

Compound Name2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione
PubChem CID123686463
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione
SMILESCC1C(=O)OC(=O)C2(C)C3C=CC(CC3)C2C1C
InChIInChI=1S/C15H20O3/c1-8-9(2)13(16)18-14(17)15(3)11-6-4-10(5-7-11)12(8)15/h4,6,8-12H,5,7H2,1-3H3
InChIKeyDIVCBMLDNKYWAO-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
CID 15922304
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965
(4S)-7-methylbicyclo[2.2.1]hept-2-ene
CID 143323028
(1R,4S,5R,6R)-5,6-dimethylbicyclo[2.2.2]oct-2-ene
CID 59956778
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.2]oct-2-ene]-2,5-dione
CID 166808783
7-methyl-2,9-dioxaspiro[3.6]decane-1,3,8,10-tetrone
CID 91031833
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288
2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 126639747
(1S,4R)-spiro[bicyclo[2.2.1]hept-2-ene-7,5'-oxolane]-2'-one
CID 10773325

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione?
The IUPAC name of 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione (CID 123686463) is 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione.
What is the SMILES notation for 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione?
The canonical SMILES for 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione is CC1C(=O)OC(=O)C2(C)C3C=CC(CC3)C2C1C.
What is the InChIKey of 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione?
The InChIKey is DIVCBMLDNKYWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-9(2)13(16)18-14(17)15(3)11-6-4-10(5-7-11)12(8)15/h4,6,8-12H,5,7H2,1-3H3.
What are the key properties of 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione?
2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione has a molecular weight of 248.32 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione is sourced from PubChem (CID 123686463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).