3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol

C10H17NO2 — CID 11492056

IUPAC3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol
SMILESOCC1NCC2CCCC=C2C1O
InChIInChI=1S/C10H17NO2/c12-6-9-10(13)8-4-2-1-3-7(8)5-11-9/h4,7,9-13H,1-3,5-6H2
InChIKeyVDEGPRRABZSWDU-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.04
Rot. Bonds1

About 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol

3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol (PubChem CID 11492056) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol
PubChem CID11492056
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol
SMILESOCC1NCC2CCCC=C2C1O
InChIInChI=1S/C10H17NO2/c12-6-9-10(13)8-4-2-1-3-7(8)5-11-9/h4,7,9-13H,1-3,5-6H2
InChIKeyVDEGPRRABZSWDU-UHFFFAOYSA-N
XLogP0.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol?
The IUPAC name of 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol (CID 11492056) is 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol.
What is the SMILES notation for 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol?
The canonical SMILES for 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol is OCC1NCC2CCCC=C2C1O.
What is the InChIKey of 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol?
The InChIKey is VDEGPRRABZSWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c12-6-9-10(13)8-4-2-1-3-7(8)5-11-9/h4,7,9-13H,1-3,5-6H2.
What are the key properties of 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol?
3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol has a molecular weight of 183.25 g/mol, XLogP of 0.04, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,2,3,4,6,7,8,8a-octahydroisoquinolin-4-ol is sourced from PubChem (CID 11492056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).