(6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol

C24H45NO — CID 10618734

IUPAC(6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
SMILESCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C24H45NO/c1-5-6-7-8-9-10-11-12-13-14-18-25-19-16-21-23(2,3)22(26)15-17-24(21,4)20-25/h16,22,26H,5-15,17-20H2,1-4H3/t22-,24+/m0/s1
InChIKeyAEJJWJOLUMJLMV-LADGPHEKSA-N
MW363.63 g/mol
LogP6.34
Rot. Bonds11

About (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol

(6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (PubChem CID 10618734) has the molecular formula C24H45NO and a molecular weight of 363.63 g/mol. Its IUPAC name is (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
PubChem CID10618734
Molecular FormulaC24H45NO
Molecular Weight363.63 g/mol
Exact Mass363.35
IUPAC Name(6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
SMILESCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C24H45NO/c1-5-6-7-8-9-10-11-12-13-14-18-25-19-16-21-23(2,3)22(26)15-17-24(21,4)20-25/h16,22,26H,5-15,17-20H2,1-4H3/t22-,24+/m0/s1
InChIKeyAEJJWJOLUMJLMV-LADGPHEKSA-N
XLogP6.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 56.34
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-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-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
(4aR,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5-dimethyl-decahydro-isoquinolin-6-ol
CID 10593797
(4aS,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-decahydro-isoquinolin-6-ol
CID 10642360
(E)-1-((6S,8aS)-6-Hydroxy-5,5,8a-trimethyl-3,5,6,7,8,8a-hexahydro-1H-isoquinolin-2-yl)-5,9-dimethyl-deca-4,8-dien-1-one
CID 10667082
(4aR,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-decahydro-isoquinolin-6-ol
CID 10689977
(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)-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
(6S,8aS)-2-Dodecyl-8a-methyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10520818
(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

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The IUPAC name of (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (CID 10618734) is (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is CCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The InChIKey is AEJJWJOLUMJLMV-LADGPHEKSA-N. The full InChI is InChI=1S/C24H45NO/c1-5-6-7-8-9-10-11-12-13-14-18-25-19-16-21-23(2,3)22(26)15-17-24(21,4)20-25/h16,22,26H,5-15,17-20H2,1-4H3/t22-,24+/m0/s1.
What are the key properties of (6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
(6S,8aS)-2-dodecyl-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol has a molecular weight of 363.63 g/mol, XLogP of 6.34, 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-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 10618734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).