7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione

C9H10O4 — CID 88610218

IUPAC7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCOC12C=CCCC1C(=O)OC2=O
InChIInChI=1S/C9H10O4/c1-12-9-5-3-2-4-6(9)7(10)13-8(9)11/h3,5-6H,2,4H2,1H3
InChIKeyKNMGRYBYQHKUBW-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.42
Rot. Bonds1

About 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione

7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 88610218) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID88610218
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCOC12C=CCCC1C(=O)OC2=O
InChIInChI=1S/C9H10O4/c1-12-9-5-3-2-4-6(9)7(10)13-8(9)11/h3,5-6H,2,4H2,1H3
InChIKeyKNMGRYBYQHKUBW-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.42
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 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione (CID 88610218) is 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione is COC12C=CCCC1C(=O)OC2=O.
What is the InChIKey of 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is KNMGRYBYQHKUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-9-5-3-2-4-6(9)7(10)13-8(9)11/h3,5-6H,2,4H2,1H3.
What are the key properties of 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 182.18 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methoxy-4,5-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 88610218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).