(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C10H13NO4 — CID 134858457

IUPAC(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)C2C=C[C@@H](OO)CC2C1=O
InChIInChI=1S/C10H13NO4/c1-2-11-9(12)7-4-3-6(15-14)5-8(7)10(11)13/h3-4,6-8,14H,2,5H2,1H3/t6-,7?,8?/m1/s1
InChIKeyWUDDKGPLLWQIER-JECWYVHBSA-N
MW211.22 g/mol
LogP0.43
Rot. Bonds2

About (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione

(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 134858457) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID134858457
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)C2C=C[C@@H](OO)CC2C1=O
InChIInChI=1S/C10H13NO4/c1-2-11-9(12)7-4-3-6(15-14)5-8(7)10(11)13/h3-4,6-8,14H,2,5H2,1H3/t6-,7?,8?/m1/s1
InChIKeyWUDDKGPLLWQIER-JECWYVHBSA-N
XLogP0.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,5S,7aR)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 101788564
(5R)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134835008
(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858456
(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 10035547
methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 11128815
(3aS,5R,7aR)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 101788563
2-Ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 130150818
(4R,5S)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 131020222

Frequently Asked Questions

What is the IUPAC name of (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 134858457) is (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CCN1C(=O)C2C=C[C@@H](OO)CC2C1=O.
What is the InChIKey of (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WUDDKGPLLWQIER-JECWYVHBSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-11-9(12)7-4-3-6(15-14)5-8(7)10(11)13/h3-4,6-8,14H,2,5H2,1H3/t6-,7?,8?/m1/s1.
What are the key properties of (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 211.22 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 134858457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).