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

C9H15NO — CID 58907279

IUPAC[(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
SMILESOC[C@H]1NCC2CC=CCC21
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-/m1/s1
InChIKeyHFMFBZCNJXXUCG-AMDVSUOASA-N
MW153.23 g/mol
LogP0.53
Rot. Bonds1

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

[(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol (PubChem CID 58907279) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is [(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol.

Molecular Properties

Compound Name[(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
PubChem CID58907279
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name[(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
SMILESOC[C@H]1NCC2CC=CCC21
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-/m1/s1
InChIKeyHFMFBZCNJXXUCG-AMDVSUOASA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The IUPAC name of [(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol (CID 58907279) is [(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol.
What is the SMILES notation for [(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The canonical SMILES for [(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol is OC[C@H]1NCC2CC=CCC21.
What is the InChIKey of [(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The InChIKey is HFMFBZCNJXXUCG-AMDVSUOASA-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-/m1/s1.
What are the key properties of [(1S)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
[(1S)-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)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol is sourced from PubChem (CID 58907279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).