(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol

C8H15NO — CID 57288759

IUPAC(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
SMILESO[C@H]1CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H15NO/c10-8-3-1-2-6-4-9-5-7(6)8/h6-10H,1-5H2/t6-,7+,8-/m0/s1
InChIKeyKYHMFVRVHASKGM-RNJXMRFFSA-N
MW141.21 g/mol
LogP0.37
Rot. Bonds

About (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol (PubChem CID 57288759) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
PubChem CID57288759
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
SMILESO[C@H]1CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H15NO/c10-8-3-1-2-6-4-9-5-7(6)8/h6-10H,1-5H2/t6-,7+,8-/m0/s1
InChIKeyKYHMFVRVHASKGM-RNJXMRFFSA-N
XLogP0.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol with MolForge

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Related Compounds

Octahydro-1h-isoindol-4-ol
CID 18931574
Perhydroisoindole-4,5-diol
CID 18994337
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol
CID 23087026
7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 23205561
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 23205562
6-Methyl-4-perhydroisoindolol
CID 23205563
[(3aR,7aR)-octahydro-1H-isoindol-3a-yl]methanol
CID 45934299
Octahydro-1H-isoindol-5-OL
CID 53408677
(3aR,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 54020061
(3aR,7R)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 58905286
(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 59101628
(3aR,4S,7R)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 59101630

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol (CID 57288759) is (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol is O[C@H]1CCC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol?
The InChIKey is KYHMFVRVHASKGM-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H15NO/c10-8-3-1-2-6-4-9-5-7(6)8/h6-10H,1-5H2/t6-,7+,8-/m0/s1.
What are the key properties of (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol has a molecular weight of 141.21 g/mol, XLogP of 0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol is sourced from PubChem (CID 57288759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).