[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol

C9H15NO — CID 54133952

IUPAC[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol
SMILESOC[C@@H]1CC=C[C@H]2CNC[C@@H]12
InChIInChI=1S/C9H15NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-2,7-11H,3-6H2/t7-,8-,9+/m0/s1
InChIKeyNWINMFPKWXLODD-XHNCKOQMSA-N
MW153.22 g/mol
LogP0.39
Rot. Bonds1

About [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol

[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol (PubChem CID 54133952) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol
PubChem CID54133952
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol
SMILESOC[C@@H]1CC=C[C@H]2CNC[C@@H]12
InChIInChI=1S/C9H15NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-2,7-11H,3-6H2/t7-,8-,9+/m0/s1
InChIKeyNWINMFPKWXLODD-XHNCKOQMSA-N
XLogP0.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol with MolForge

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Related Compounds

[(3aR,4S,7aR)-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]methanol
CID 129405394
[(1S,5S,6R)-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 136589503
ethyl N-[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]carbamate
CID 67663995
[(3S,4S)-4-cyclopropylpyrrolidin-3-yl]methanol
CID 129408049
(5R,6R)-5,6-bis(hydroxymethyl)cyclohex-2-en-1-ol
CID 10583053
(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-ol;hydrochloride
CID 121229170
N,N-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 18926378
(3R,4R)-5-(hydroxymethyl)piperidine-3,4-diol;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
CID 159190224
(3S,4R,5S)-5-(hydroxymethyl)piperidine-3,4-diol
CID 10510991
(1R,5S,6R)-bicyclo[3.2.0]hept-2-en-6-ol
CID 11116010
(1S,5R,6S)-bicyclo[3.2.0]hept-2-en-6-ol
CID 12648742
[(3S,4S)-4-aminopyrrolidin-3-yl]methanol
CID 10866309

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol?
The IUPAC name of [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol (CID 54133952) is [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol?
The canonical SMILES for [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol is OC[C@@H]1CC=C[C@H]2CNC[C@@H]12.
What is the InChIKey of [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol?
The InChIKey is NWINMFPKWXLODD-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H15NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-2,7-11H,3-6H2/t7-,8-,9+/m0/s1.
What are the key properties of [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol?
[(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol has a molecular weight of 153.22 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl]methanol is sourced from PubChem (CID 54133952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).