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

C8H15NO2 — CID 18994337

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol
SMILESOC1CCC2CNCC2C1O
InChIInChI=1S/C8H15NO2/c10-7-2-1-5-3-9-4-6(5)8(7)11/h5-11H,1-4H2
InChIKeyVVUZVHJTZPXPTF-UHFFFAOYSA-N
MW157.21 g/mol
LogP-0.66
Rot. Bonds

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

2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol (PubChem CID 18994337) 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-4,5-diol.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol
PubChem CID18994337
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol
SMILESOC1CCC2CNCC2C1O
InChIInChI=1S/C8H15NO2/c10-7-2-1-5-3-9-4-6(5)8(7)11/h5-11H,1-4H2
InChIKeyVVUZVHJTZPXPTF-UHFFFAOYSA-N
XLogP-0.66
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 ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol (CID 18994337) is 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol is OC1CCC2CNCC2C1O.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol?
The InChIKey is VVUZVHJTZPXPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c10-7-2-1-5-3-9-4-6(5)8(7)11/h5-11H,1-4H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol?
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,5-diol has a molecular weight of 157.21 g/mol, XLogP of -0.66, 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-4,5-diol is sourced from PubChem (CID 18994337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).