5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

C9H10O3 — CID 12726604

IUPAC5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1C=CC2C(=O)OC(=O)C2C1
InChIInChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3
InChIKeyJDBDDNFATWXGQZ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.90
Rot. Bonds

About 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 12726604) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID12726604
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1C=CC2C(=O)OC(=O)C2C1
InChIInChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3
InChIKeyJDBDDNFATWXGQZ-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 12726604) is 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is CC1C=CC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is JDBDDNFATWXGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3.
What are the key properties of 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 166.18 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 12726604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).