5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C8H11NO4 — CID 69407418

IUPAC5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2CC(O)C(O)CC12
InChIInChI=1S/C8H11NO4/c10-5-1-3-4(2-6(5)11)8(13)9-7(3)12/h3-6,10-11H,1-2H2,(H,9,12,13)
InChIKeyPQLYGJDDGJPRPA-UHFFFAOYSA-N
MW185.18 g/mol
LogP-1.61
Rot. Bonds

About 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 69407418) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID69407418
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2CC(O)C(O)CC12
InChIInChI=1S/C8H11NO4/c10-5-1-3-4(2-6(5)11)8(13)9-7(3)12/h3-6,10-11H,1-2H2,(H,9,12,13)
InChIKeyPQLYGJDDGJPRPA-UHFFFAOYSA-N
XLogP-1.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 69407418) is 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1NC(=O)C2CC(O)C(O)CC12.
What is the InChIKey of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PQLYGJDDGJPRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c10-5-1-3-4(2-6(5)11)8(13)9-7(3)12/h3-6,10-11H,1-2H2,(H,9,12,13).
What are the key properties of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 185.18 g/mol, XLogP of -1.61, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 69407418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).