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

C8H8O3 — CID 69057648

IUPAC1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione
SMILESO=C1C=CC(=O)C2COCC12
InChIInChI=1S/C8H8O3/c9-7-1-2-8(10)6-4-11-3-5(6)7/h1-2,5-6H,3-4H2
InChIKeyXFDSLMGMQIGGDE-UHFFFAOYSA-N
MW152.15 g/mol
LogP-0.04
Rot. Bonds

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

1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione (PubChem CID 69057648) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione.

Molecular Properties

Compound Name1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione
PubChem CID69057648
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione
SMILESO=C1C=CC(=O)C2COCC12
InChIInChI=1S/C8H8O3/c9-7-1-2-8(10)6-4-11-3-5(6)7/h1-2,5-6H,3-4H2
InChIKeyXFDSLMGMQIGGDE-UHFFFAOYSA-N
XLogP-0.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione?
The IUPAC name of 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione (CID 69057648) is 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione.
What is the SMILES notation for 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione?
The canonical SMILES for 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione is O=C1C=CC(=O)C2COCC12.
What is the InChIKey of 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione?
The InChIKey is XFDSLMGMQIGGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-1-2-8(10)6-4-11-3-5(6)7/h1-2,5-6H,3-4H2.
What are the key properties of 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione?
1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione has a molecular weight of 152.15 g/mol, XLogP of -0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione is sourced from PubChem (CID 69057648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).