12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

C13H10O2 — CID 86088962

IUPAC12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESCc1ccc2cccc3c2c1OCC3=O
InChIInChI=1S/C13H10O2/c1-8-5-6-9-3-2-4-10-11(14)7-15-13(8)12(9)10/h2-6H,7H2,1H3
InChIKeyOZBDBDZIAHJMAP-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.72
Rot. Bonds

About 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (PubChem CID 86088962) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.

Molecular Properties

Compound Name12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
PubChem CID86088962
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESCc1ccc2cccc3c2c1OCC3=O
InChIInChI=1S/C13H10O2/c1-8-5-6-9-3-2-4-10-11(14)7-15-13(8)12(9)10/h2-6H,7H2,1H3
InChIKeyOZBDBDZIAHJMAP-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one with MolForge

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Related Compounds

4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
CID 142657966
6,9-dimethyl-1,5-benzodioxepin-3-one
CID 16757234
4-bromo-7-methyl-1-benzofuran-3-one
CID 107285253
1-benzofuran-3-one;ethane
CID 90876800
5-chloro-7-methyl-1-benzofuran-3-one
CID 43511761
9-bromobenzo[f][1]benzofuran-3-one
CID 61030010
4-chloro-8-methyl-2H-chromene-3-carbaldehyde
CID 10512579
2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 167655999
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723
4,5-dimethylphenanthrene;ethane
CID 143983787
3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene
CID 158956052
5-fluoro-8-methyl-2,3-dihydrochromen-4-one
CID 55273706

Frequently Asked Questions

What is the IUPAC name of 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The IUPAC name of 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (CID 86088962) is 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.
What is the SMILES notation for 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The canonical SMILES for 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is Cc1ccc2cccc3c2c1OCC3=O.
What is the InChIKey of 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The InChIKey is OZBDBDZIAHJMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c1-8-5-6-9-3-2-4-10-11(14)7-15-13(8)12(9)10/h2-6H,7H2,1H3.
What are the key properties of 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one has a molecular weight of 198.22 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is sourced from PubChem (CID 86088962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).