(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol

C22H39NO2 — CID 11792094

IUPAC(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
SMILESCC[C@@H]1C=CC[C@@H]2CCN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)[C@@H](C)[C@]21O
InChIInChI=1S/C22H39NO2/c1-6-17-8-7-9-18-12-13-23(16(3)22(17,18)25)21(4,5)19-11-10-15(2)14-20(19)24/h7-8,15-20,24-25H,6,9-14H2,1-5H3/t15-,16+,17-,18-,19-,20-,22-/m1/s1
InChIKeyLKQKTRDWIZRAPO-ADLBWEMLSA-N
MW349.56 g/mol
LogP3.99
Rot. Bonds3

About (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol

(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol (PubChem CID 11792094) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol.

Molecular Properties

Compound Name(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
PubChem CID11792094
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
SMILESCC[C@@H]1C=CC[C@@H]2CCN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)[C@@H](C)[C@]21O
InChIInChI=1S/C22H39NO2/c1-6-17-8-7-9-18-12-13-23(16(3)22(17,18)25)21(4,5)19-11-10-15(2)14-20(19)24/h7-8,15-20,24-25H,6,9-14H2,1-5H3/t15-,16+,17-,18-,19-,20-,22-/m1/s1
InChIKeyLKQKTRDWIZRAPO-ADLBWEMLSA-N
XLogP3.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 10662543
(1S,4aS,6R,7S)-7-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol
CID 10665498
(4aR,8aR)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 10804684
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
CID 11185895
(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol
CID 11404105
(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol
CID 11427289

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol?
The IUPAC name of (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol (CID 11792094) is (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol.
What is the SMILES notation for (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol?
The canonical SMILES for (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol is CC[C@@H]1C=CC[C@@H]2CCN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)[C@@H](C)[C@]21O.
What is the InChIKey of (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol?
The InChIKey is LKQKTRDWIZRAPO-ADLBWEMLSA-N. The full InChI is InChI=1S/C22H39NO2/c1-6-17-8-7-9-18-12-13-23(16(3)22(17,18)25)21(4,5)19-11-10-15(2)14-20(19)24/h7-8,15-20,24-25H,6,9-14H2,1-5H3/t15-,16+,17-,18-,19-,20-,22-/m1/s1.
What are the key properties of (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol?
(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol has a molecular weight of 349.56 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol is sourced from PubChem (CID 11792094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).