5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde

C9H15NO2 — CID 130900458

IUPAC5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde
SMILESO=CN1CC2CCC(O)CC2C1
InChIInChI=1S/C9H15NO2/c11-6-10-4-7-1-2-9(12)3-8(7)5-10/h6-9,12H,1-5H2
InChIKeyUDZDQZPHNYKFQC-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.24
Rot. Bonds1

About 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde

5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde (PubChem CID 130900458) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde
PubChem CID130900458
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde
SMILESO=CN1CC2CCC(O)CC2C1
InChIInChI=1S/C9H15NO2/c11-6-10-4-7-1-2-9(12)3-8(7)5-10/h6-9,12H,1-5H2
InChIKeyUDZDQZPHNYKFQC-UHFFFAOYSA-N
XLogP0.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Dimethylethyl octahydro-5-hydroxy-2H-isoindole-2-carboxylate
CID 18670324
(3Ar,7as)-rel-2-boc-5-hydroxy-octahydro-2h-isoindole
CID 72207780
2,2,2-Trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 131059464
tert-butyl (3aS,5R,7aR)-rel-5-hydroxy-octahydro-1H-isoindole-2-carboxylate
CID 94863803
2H-Isoindole-2-carboxylic acid, octahydro-5-hydroxy-, 1,1-dimethylethyl ester, (3aR,5S,7aS)-rel-
CID 97290586
tert-butyl (3aS,5R)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 134400348
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 135373530
(3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 139580320
4-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 140019241
(1aR,2aR,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindole-4-carboxylic acid
CID 156274144
(3aR,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 169781549
2-methyl-octahydro-1H-isoindol-5-ol
CID 75360937

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde?
The IUPAC name of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde (CID 130900458) is 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde.
What is the SMILES notation for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde?
The canonical SMILES for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde is O=CN1CC2CCC(O)CC2C1.
What is the InChIKey of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde?
The InChIKey is UDZDQZPHNYKFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c11-6-10-4-7-1-2-9(12)3-8(7)5-10/h6-9,12H,1-5H2.
What are the key properties of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde?
5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde has a molecular weight of 169.22 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde is sourced from PubChem (CID 130900458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).