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

C9H15NO — CID 67566586

IUPAC[(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
SMILESOC[C@H]1NC[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C9H15NO/c11-6-9-8-4-2-1-3-7(8)5-10-9/h1-2,7-11H,3-6H2/t7-,8-,9+/m0/s1
InChIKeyHFMFBZCNJXXUCG-XHNCKOQMSA-N
MW153.23 g/mol
LogP0.53
Rot. Bonds1

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

[(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol (PubChem CID 67566586) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol.

Molecular Properties

Compound Name[(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
PubChem CID67566586
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name[(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
SMILESOC[C@H]1NC[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C9H15NO/c11-6-9-8-4-2-1-3-7(8)5-10-9/h1-2,7-11H,3-6H2/t7-,8-,9+/m0/s1
InChIKeyHFMFBZCNJXXUCG-XHNCKOQMSA-N
XLogP0.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The IUPAC name of [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol (CID 67566586) is [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol.
What is the SMILES notation for [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The canonical SMILES for [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol is OC[C@H]1NC[C@@H]2CC=CC[C@@H]21.
What is the InChIKey of [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The InChIKey is HFMFBZCNJXXUCG-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H15NO/c11-6-9-8-4-2-1-3-7(8)5-10-9/h1-2,7-11H,3-6H2/t7-,8-,9+/m0/s1.
What are the key properties of [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
[(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol has a molecular weight of 153.23 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol is sourced from PubChem (CID 67566586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).