(3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C8H9NO3 — CID 124518254

IUPAC(3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CC=C[C@@H](O)[C@@H]12
InChIInChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)/t4-,5-,6+/m1/s1
InChIKeyMLJWDNXRMUBJJU-PBXRRBTRSA-N
MW167.16 g/mol
LogP-0.80
Rot. Bonds

About (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124518254) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID124518254
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CC=C[C@@H](O)[C@@H]12
InChIInChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)/t4-,5-,6+/m1/s1
InChIKeyMLJWDNXRMUBJJU-PBXRRBTRSA-N
XLogP-0.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 69051522
3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
CID 90971998
4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 141093247
(1S,5R)-8-hydroxy-6-azabicyclo[3.2.1]oct-3-en-7-one
CID 101030996
2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
CID 4519986
(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane
CID 157126140
4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 67635566
7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
CID 22754154
(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 102422386
8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279952
CID 87392870
CID 87392870
(3R,4R)-3,4-dihydroxypyrrolidine-2,5-dione
CID 126575623

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 124518254) is (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1NC(=O)[C@@H]2CC=C[C@@H](O)[C@@H]12.
What is the InChIKey of (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MLJWDNXRMUBJJU-PBXRRBTRSA-N. The full InChI is InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)/t4-,5-,6+/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 167.16 g/mol, XLogP of -0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124518254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).