7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione

C9H10O3 — CID 71414168

IUPAC7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
SMILESCC12CCC(=O)C=C1COC2=O
InChIInChI=1S/C9H10O3/c1-9-3-2-7(10)4-6(9)5-12-8(9)11/h4H,2-3,5H2,1H3
InChIKeyOFBXRVQPERKFBU-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.84
Rot. Bonds

About 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione

7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione (PubChem CID 71414168) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione.

Molecular Properties

Compound Name7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
PubChem CID71414168
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
SMILESCC12CCC(=O)C=C1COC2=O
InChIInChI=1S/C9H10O3/c1-9-3-2-7(10)4-6(9)5-12-8(9)11/h4H,2-3,5H2,1H3
InChIKeyOFBXRVQPERKFBU-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione with MolForge

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Related Compounds

(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
2-benzylidene-8a-methyl-3,4,7,8-tetrahydronaphthalene-1,6-dione
CID 56636210
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 13297859
4,4-difluoro-3-methylcyclohex-2-en-1-one
CID 170721056
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 130670337
6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione
CID 628404
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
2-benzyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 20503473

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The IUPAC name of 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione (CID 71414168) is 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione.
What is the SMILES notation for 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The canonical SMILES for 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione is CC12CCC(=O)C=C1COC2=O.
What is the InChIKey of 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The InChIKey is OFBXRVQPERKFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-9-3-2-7(10)4-6(9)5-12-8(9)11/h4H,2-3,5H2,1H3.
What are the key properties of 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione has a molecular weight of 166.18 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione is sourced from PubChem (CID 71414168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).