5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C11H15NO5 — CID 143434794

IUPAC5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CC(O)C(O)CC2C(=O)N1CC1CO1
InChIInChI=1S/C11H15NO5/c13-8-1-6-7(2-9(8)14)11(16)12(10(6)15)3-5-4-17-5/h5-9,13-14H,1-4H2
InChIKeyXKVVSEBGUHSTCN-UHFFFAOYSA-N
MW241.24 g/mol
LogP-1.50
Rot. Bonds2

About 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 143434794) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID143434794
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CC(O)C(O)CC2C(=O)N1CC1CO1
InChIInChI=1S/C11H15NO5/c13-8-1-6-7(2-9(8)14)11(16)12(10(6)15)3-5-4-17-5/h5-9,13-14H,1-4H2
InChIKeyXKVVSEBGUHSTCN-UHFFFAOYSA-N
XLogP-1.50
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 143434794) is 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CC(O)C(O)CC2C(=O)N1CC1CO1.
What is the InChIKey of 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is XKVVSEBGUHSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c13-8-1-6-7(2-9(8)14)11(16)12(10(6)15)3-5-4-17-5/h5-9,13-14H,1-4H2.
What are the key properties of 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 241.24 g/mol, XLogP of -1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-(oxiran-2-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 143434794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).