(6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol

C22H41NO — CID 10520818

IUPAC(6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol
SMILESCCCCCCCCCCCCN1CC=C2C[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C22H41NO/c1-3-4-5-6-7-8-9-10-11-12-16-23-17-14-20-18-21(24)13-15-22(20,2)19-23/h14,21,24H,3-13,15-19H2,1-2H3/t21-,22+/m0/s1
InChIKeyPYAOYSKDYYQNFE-FCHUYYIVSA-N
MW335.58 g/mol
LogP5.70
Rot. Bonds11

About (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol

(6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol (PubChem CID 10520818) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol
PubChem CID10520818
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name(6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol
SMILESCCCCCCCCCCCCN1CC=C2C[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C22H41NO/c1-3-4-5-6-7-8-9-10-11-12-16-23-17-14-20-18-21(24)13-15-22(20,2)19-23/h14,21,24H,3-13,15-19H2,1-2H3/t21-,22+/m0/s1
InChIKeyPYAOYSKDYYQNFE-FCHUYYIVSA-N
XLogP5.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol with MolForge

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Launch Full Analysis

Related Compounds

(6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10570470
(6S,8aS)-5,5,8a-Trimethyl-2-((E)-1,5,9-trimethyl-deca-4,8-dienyl)-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10714414
(6R,8aR)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10784714
(6S,8aS)-2-Dodecyl-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10618734
(6S,8aS)-5,5,8a-Trimethyl-2-tetradecyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10763053
(6S,8aS)-5,5,8a-Trimethyl-2-((Z)-1,5,9-trimethyl-deca-4,8-dienyl)-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10833180
(6R,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10546405
(6S,8aS)-2-(1,5-Dimethyl-hex-4-enyl)-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10566523
(6S,8aS)-5,5,8a-Trimethyl-2-octadecyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10694745
1-[3-(Dimethylamino)propyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol;hydrochloride
CID 90677945
1-[3-(Dimethylamino)propyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 12393833
3-[(1-Methylpyrrolidin-3-yl)methyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 20387377

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol?
The IUPAC name of (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol (CID 10520818) is (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol.
What is the SMILES notation for (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol?
The canonical SMILES for (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol is CCCCCCCCCCCCN1CC=C2C[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol?
The InChIKey is PYAOYSKDYYQNFE-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H41NO/c1-3-4-5-6-7-8-9-10-11-12-16-23-17-14-20-18-21(24)13-15-22(20,2)19-23/h14,21,24H,3-13,15-19H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol?
(6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol has a molecular weight of 335.58 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-2-dodecyl-8a-methyl-1,3,5,6,7,8-hexahydroisoquinolin-6-ol is sourced from PubChem (CID 10520818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).