(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C10H13NO3 — CID 134858456

IUPAC(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@H]2C[C@H](O)C=C[C@H]2C1=O
InChIInChI=1S/C10H13NO3/c1-2-11-9(13)7-4-3-6(12)5-8(7)10(11)14/h3-4,6-8,12H,2,5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyUMWDMBCKZKHQHI-PRJMDXOYSA-N
MW195.22 g/mol
LogP-0.07
Rot. Bonds1

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

(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 134858456) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID134858456
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@H]2C[C@H](O)C=C[C@H]2C1=O
InChIInChI=1S/C10H13NO3/c1-2-11-9(13)7-4-3-6(12)5-8(7)10(11)14/h3-4,6-8,12H,2,5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyUMWDMBCKZKHQHI-PRJMDXOYSA-N
XLogP-0.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

5-Hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione
CID 130791563
(3aR,4R,5S,7aR)-4-ethoxy-5-hydroxy-2,5-dimethyl-4,7a-dihydro-3aH-isoindole-1,3-dione
CID 10399339
(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10899845
(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
(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858457
(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 164670478
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
4-Hydroxy-2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 21633937
3-hydroxy-2-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 12394612
2-Methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962360
4-(1-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 67894283

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 134858456) is (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CCN1C(=O)[C@H]2C[C@H](O)C=C[C@H]2C1=O.
What is the InChIKey of (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UMWDMBCKZKHQHI-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-11-9(13)7-4-3-6(12)5-8(7)10(11)14/h3-4,6-8,12H,2,5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 134858456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).