(4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol

C23H45NO — CID 10383339

IUPAC(4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol
SMILESCCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C23H45NO/c1-4-5-6-7-8-9-10-11-12-13-17-24-18-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+/m0/s1
InChIKeyNIGRKYJRTIZDFW-CWBXHPNXSA-N
MW351.62 g/mol
LogP6.03
Rot. Bonds11

About (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol

(4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol (PubChem CID 10383339) has the molecular formula C23H45NO and a molecular weight of 351.62 g/mol. Its IUPAC name is (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol
PubChem CID10383339
Molecular FormulaC23H45NO
Molecular Weight351.62 g/mol
Exact Mass351.35
IUPAC Name(4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol
SMILESCCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C23H45NO/c1-4-5-6-7-8-9-10-11-12-13-17-24-18-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+/m0/s1
InChIKeyNIGRKYJRTIZDFW-CWBXHPNXSA-N
XLogP6.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.62
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol with MolForge

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Launch Full Analysis

Related Compounds

N-(1-Oxododecyl)-4,10-dimethyl-8-azadecal-3-ol
CID 126762
5,8a-Dimethyl-2-(1,5,9-trimethyl-decyl)-decahydro-isoquinolin-6-ol
CID 9799239
1-(6-Hydroxy-5,8a-dimethyl-octahydro-isoquinolin-2-yl)-dodecane-1-thione
CID 10452461
(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
(4aR,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-decahydro-isoquinolin-6-ol
CID 10689977
1-((5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-octahydroisoquinolin-2(1H)-yl)tridecan-1-one
CID 44445125
2-(Dodecane-1-sulfinyl)-5,8a-dimethyl-decahydro-isoquinolin-6-ol
CID 10431064
(4aS,5S,6S,8aS)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-ol
CID 44345562
5-Isoquinolinol, decahydro-2-ethyl-, cis-
CID 56225
1-(6-Hydroxy-5,8a-dimethyl-octahydro-isoquinolin-2-yl)-ethanone
CID 10421219
Mdl 28815
CID 163738

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol?
The IUPAC name of (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol (CID 10383339) is (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol.
What is the SMILES notation for (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol?
The canonical SMILES for (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol is CCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol?
The InChIKey is NIGRKYJRTIZDFW-CWBXHPNXSA-N. The full InChI is InChI=1S/C23H45NO/c1-4-5-6-7-8-9-10-11-12-13-17-24-18-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+/m0/s1.
What are the key properties of (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol?
(4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol has a molecular weight of 351.62 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6S,8aS)-2-dodecyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol is sourced from PubChem (CID 10383339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).