5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C8H10O4 — CID 88902926

IUPAC5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(O)CCC12
InChIInChI=1S/C8H10O4/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h4-6,9H,1-3H2
InChIKeyLLQHSLAFOLEYIN-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.15
Rot. Bonds

About 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 88902926) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID88902926
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(O)CCC12
InChIInChI=1S/C8H10O4/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h4-6,9H,1-3H2
InChIKeyLLQHSLAFOLEYIN-UHFFFAOYSA-N
XLogP-0.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 88902926) is 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CC(O)CCC12.
What is the InChIKey of 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is LLQHSLAFOLEYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h4-6,9H,1-3H2.
What are the key properties of 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 170.16 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 88902926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).