(7aS)-7,7a-dihydro-1-benzofuran-2,6-dione

C8H6O3 — CID 639176

IUPAC(7aS)-7,7a-dihydro-1-benzofuran-2,6-dione
SMILESO=C1C=CC2=CC(=O)O[C@H]2C1
InChIInChI=1S/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,7H,4H2/t7-/m0/s1
InChIKeyQIZYUCVTAFYYEU-ZETCQYMHSA-N
MW150.13 g/mol
LogP0.37
Rot. Bonds

About (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione

(7aS)-7,7a-dihydro-1-benzofuran-2,6-dione (PubChem CID 639176) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione.

Molecular Properties

Compound Name(7aS)-7,7a-dihydro-1-benzofuran-2,6-dione
PubChem CID639176
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name(7aS)-7,7a-dihydro-1-benzofuran-2,6-dione
SMILESO=C1C=CC2=CC(=O)O[C@H]2C1
InChIInChI=1S/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,7H,4H2/t7-/m0/s1
InChIKeyQIZYUCVTAFYYEU-ZETCQYMHSA-N
XLogP0.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione?
The IUPAC name of (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione (CID 639176) is (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione.
What is the SMILES notation for (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione?
The canonical SMILES for (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione is O=C1C=CC2=CC(=O)O[C@H]2C1.
What is the InChIKey of (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione?
The InChIKey is QIZYUCVTAFYYEU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,7H,4H2/t7-/m0/s1.
What are the key properties of (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione?
(7aS)-7,7a-dihydro-1-benzofuran-2,6-dione has a molecular weight of 150.13 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7,7a-dihydro-1-benzofuran-2,6-dione is sourced from PubChem (CID 639176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).