7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione

C13H16O3 — CID 12935697

IUPAC7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione
SMILESCC1=C2CCCC3COC(=O)C23CCC1=O
InChIInChI=1S/C13H16O3/c1-8-10-4-2-3-9-7-16-12(15)13(9,10)6-5-11(8)14/h9H,2-7H2,1H3
InChIKeyLAYZUBRXCUVPSM-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds

About 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione

7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione (PubChem CID 12935697) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione.

Molecular Properties

Compound Name7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione
PubChem CID12935697
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione
SMILESCC1=C2CCCC3COC(=O)C23CCC1=O
InChIInChI=1S/C13H16O3/c1-8-10-4-2-3-9-7-16-12(15)13(9,10)6-5-11(8)14/h9H,2-7H2,1H3
InChIKeyLAYZUBRXCUVPSM-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione with MolForge

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Related Compounds

(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 142265754
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 58954920
(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11064354
(8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 118257581
(8R)-5-methyltricyclo[6.2.2.01,6]dodec-5-ene-4,9-dione
CID 138975883
8,8-dimethyl-1a,2,3,4,4a,5-hexahydrooxireno[2,3-e]isochromen-7-one
CID 121222556
1-propan-2-yl-3-oxabicyclo[3.1.0]hexan-2-one
CID 158344420
(3aR,7aR)-7a-[[(2R)-oxiran-2-yl]methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 10655495
(1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 146281487
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
2,3,4-trimethylcyclohept-2-en-1-one
CID 154209832
(3aS,5aR,9aS)-3,3a,4,5a,6,7,8,9-octahydroindeno[3,3a-c]furan-1,5-dione
CID 102274849

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione?
The IUPAC name of 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione (CID 12935697) is 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione.
What is the SMILES notation for 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione?
The canonical SMILES for 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione is CC1=C2CCCC3COC(=O)C23CCC1=O.
What is the InChIKey of 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione?
The InChIKey is LAYZUBRXCUVPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-10-4-2-3-9-7-16-12(15)13(9,10)6-5-11(8)14/h9H,2-7H2,1H3.
What are the key properties of 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione?
7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione has a molecular weight of 220.27 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione is sourced from PubChem (CID 12935697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).