4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C9H10O4 — CID 54342131

IUPAC4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCOC1C=CCC2C(=O)OC(=O)C12
InChIInChI=1S/C9H10O4/c1-12-6-4-2-3-5-7(6)9(11)13-8(5)10/h2,4-7H,3H2,1H3
InChIKeyTZSIABSBBXRJLO-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.28
Rot. Bonds1

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

4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54342131) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54342131
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCOC1C=CCC2C(=O)OC(=O)C12
InChIInChI=1S/C9H10O4/c1-12-6-4-2-3-5-7(6)9(11)13-8(5)10/h2,4-7H,3H2,1H3
InChIKeyTZSIABSBBXRJLO-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 54342131) is 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is COC1C=CCC2C(=O)OC(=O)C12.
What is the InChIKey of 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is TZSIABSBBXRJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-6-4-2-3-5-7(6)9(11)13-8(5)10/h2,4-7H,3H2,1H3.
What are the key properties of 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 182.17 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54342131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).