1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one

C23H43NO2 — CID 91395523

IUPAC1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCCC2(C)C1C[C@H](O)C[C@@H]2C
InChIInChI=1S/C23H43NO2/c1-4-5-6-7-8-9-10-11-12-14-22(26)24-16-13-15-23(3)19(2)17-20(25)18-21(23)24/h19-21,25H,4-18H2,1-3H3/t19-,20+,21?,23?/m0/s1
InChIKeyIRWVHWUAAZVILB-HUHVMKPBSA-N
MW365.60 g/mol
LogP5.70
Rot. Bonds10

About 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one

1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one (PubChem CID 91395523) has the molecular formula C23H43NO2 and a molecular weight of 365.60 g/mol. Its IUPAC name is 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one
PubChem CID91395523
Molecular FormulaC23H43NO2
Molecular Weight365.60 g/mol
Exact Mass365.33
IUPAC Name1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCCC2(C)C1C[C@H](O)C[C@@H]2C
InChIInChI=1S/C23H43NO2/c1-4-5-6-7-8-9-10-11-12-14-22(26)24-16-13-15-23(3)19(2)17-20(25)18-21(23)24/h19-21,25H,4-18H2,1-3H3/t19-,20+,21?,23?/m0/s1
InChIKeyIRWVHWUAAZVILB-HUHVMKPBSA-N
XLogP5.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one?
The IUPAC name of 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one (CID 91395523) is 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one.
What is the SMILES notation for 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one?
The canonical SMILES for 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCCC2(C)C1C[C@H](O)C[C@@H]2C.
What is the InChIKey of 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one?
The InChIKey is IRWVHWUAAZVILB-HUHVMKPBSA-N. The full InChI is InChI=1S/C23H43NO2/c1-4-5-6-7-8-9-10-11-12-14-22(26)24-16-13-15-23(3)19(2)17-20(25)18-21(23)24/h19-21,25H,4-18H2,1-3H3/t19-,20+,21?,23?/m0/s1.
What are the key properties of 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one?
1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one has a molecular weight of 365.60 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7R)-7-hydroxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydroquinolin-1-yl]dodecan-1-one is sourced from PubChem (CID 91395523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).