1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol

C8H15NO2 — CID 141422735

IUPAC1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol
SMILESOC1CCCC2CNCC12O
InChIInChI=1S/C8H15NO2/c10-7-3-1-2-6-4-9-5-8(6,7)11/h6-7,9-11H,1-5H2
InChIKeyPJXZOTOGABPOFT-UHFFFAOYSA-N
MW157.21 g/mol
LogP-0.52
Rot. Bonds

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

1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol (PubChem CID 141422735) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol.

Molecular Properties

Compound Name1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol
PubChem CID141422735
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol
SMILESOC1CCCC2CNCC12O
InChIInChI=1S/C8H15NO2/c10-7-3-1-2-6-4-9-5-8(6,7)11/h6-7,9-11H,1-5H2
InChIKeyPJXZOTOGABPOFT-UHFFFAOYSA-N
XLogP-0.52
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 ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol?
The IUPAC name of 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol (CID 141422735) is 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol.
What is the SMILES notation for 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol?
The canonical SMILES for 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol is OC1CCCC2CNCC12O.
What is the InChIKey of 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol?
The InChIKey is PJXZOTOGABPOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c10-7-3-1-2-6-4-9-5-8(6,7)11/h6-7,9-11H,1-5H2.
What are the key properties of 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol?
1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol has a molecular weight of 157.21 g/mol, XLogP of -0.52, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,7a-octahydroisoindole-3a,4-diol is sourced from PubChem (CID 141422735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).