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

C14H16O6 — CID 174857706

IUPAC3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione
SMILESO=C1CCCCC(=O)O1.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C6H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5-3-1-2-4-6(8)9-5/h1,3,5-6H,2,4H2;1-4H2
InChIKeyWHIWDINVVKMNLY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.28
Rot. Bonds

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

3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione (PubChem CID 174857706) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione.

Molecular Properties

Compound Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione
PubChem CID174857706
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione
SMILESO=C1CCCCC(=O)O1.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C6H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5-3-1-2-4-6(8)9-5/h1,3,5-6H,2,4H2;1-4H2
InChIKeyWHIWDINVVKMNLY-UHFFFAOYSA-N
XLogP1.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione?
The IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione (CID 174857706) is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione.
What is the SMILES notation for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione?
The canonical SMILES for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione is O=C1CCCCC(=O)O1.O=C1OC(=O)C2CCC=CC12.
What is the InChIKey of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione?
The InChIKey is WHIWDINVVKMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C6H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5-3-1-2-4-6(8)9-5/h1,3,5-6H,2,4H2;1-4H2.
What are the key properties of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione?
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione has a molecular weight of 280.28 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione is sourced from PubChem (CID 174857706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).