2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol

C8H15NO2 — CID 154489274

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol
SMILESOC1NC(O)C2CCCCC12
InChIInChI=1S/C8H15NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-11H,1-4H2
InChIKeyQJQVTEBTHHYVMG-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.03
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol

2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol (PubChem CID 154489274) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol
PubChem CID154489274
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol
SMILESOC1NC(O)C2CCCCC12
InChIInChI=1S/C8H15NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-11H,1-4H2
InChIKeyQJQVTEBTHHYVMG-UHFFFAOYSA-N
XLogP0.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Octahydro-1h-isoindol-4-ol
CID 18931574
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl hydrogen carbonate
CID 21691942
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol
CID 23087026
[(3aR,7aR)-octahydro-1H-isoindol-3a-yl]methanol
CID 45934299
2-Hydroxy-octahydroindole
CID 53837178
(3aR,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 54020061
(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 57288759
[(1S)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]methanol
CID 58907306
(7a-Hydroxymethyl-octahydro-isoindol-3a-yl)-methanol
CID 60007138
(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 67777862
[(1R,3aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate
CID 70492089
[(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate
CID 70492279

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol (CID 154489274) is 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol is OC1NC(O)C2CCCCC12.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol?
The InChIKey is QJQVTEBTHHYVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-11H,1-4H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol?
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol has a molecular weight of 157.21 g/mol, XLogP of 0.03, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1,3-diol is sourced from PubChem (CID 154489274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).