2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol

C11H21NO — CID 134875938

IUPAC2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol
SMILESOCC[C@@H]1C[C@@H]2CCCC[C@H]2CN1
InChIInChI=1S/C11H21NO/c13-6-5-11-7-9-3-1-2-4-10(9)8-12-11/h9-13H,1-8H2/t9-,10-,11+/m0/s1
InChIKeyUDXYIJULWYHBPJ-GARJFASQSA-N
MW183.29 g/mol
LogP1.54
Rot. Bonds2

About 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol

2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol (PubChem CID 134875938) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol
PubChem CID134875938
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol
SMILESOCC[C@@H]1C[C@@H]2CCCC[C@H]2CN1
InChIInChI=1S/C11H21NO/c13-6-5-11-7-9-3-1-2-4-10(9)8-12-11/h9-13H,1-8H2/t9-,10-,11+/m0/s1
InChIKeyUDXYIJULWYHBPJ-GARJFASQSA-N
XLogP1.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol?
The IUPAC name of 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol (CID 134875938) is 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol is OCC[C@@H]1C[C@@H]2CCCC[C@H]2CN1.
What is the InChIKey of 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol?
The InChIKey is UDXYIJULWYHBPJ-GARJFASQSA-N. The full InChI is InChI=1S/C11H21NO/c13-6-5-11-7-9-3-1-2-4-10(9)8-12-11/h9-13H,1-8H2/t9-,10-,11+/m0/s1.
What are the key properties of 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol?
2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol has a molecular weight of 183.29 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanol is sourced from PubChem (CID 134875938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).