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

C19H33NO2 — CID 10662543

IUPAC(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2CC[C@@H]3CC=CC[C@@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C19H33NO2/c1-14-7-8-16(17(21)12-14)18(2,3)20-11-9-15-6-4-5-10-19(15,22)13-20/h4-5,14-17,21-22H,6-13H2,1-3H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyHVEJGGRUROWFOK-FSNPWBFUSA-N
MW307.48 g/mol
LogP2.97
Rot. Bonds2

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

(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol (PubChem CID 10662543) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
PubChem CID10662543
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2CC[C@@H]3CC=CC[C@@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C19H33NO2/c1-14-7-8-16(17(21)12-14)18(2,3)20-11-9-15-6-4-5-10-19(15,22)13-20/h4-5,14-17,21-22H,6-13H2,1-3H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyHVEJGGRUROWFOK-FSNPWBFUSA-N
XLogP2.97
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(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
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol?
The IUPAC name of (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) is (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol.
What is the SMILES notation for (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol?
The canonical SMILES for (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol is C[C@@H]1CC[C@@H](C(C)(C)N2CC[C@@H]3CC=CC[C@@]3(O)C2)[C@H](O)C1.
What is the InChIKey of (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol?
The InChIKey is HVEJGGRUROWFOK-FSNPWBFUSA-N. The full InChI is InChI=1S/C19H33NO2/c1-14-7-8-16(17(21)12-14)18(2,3)20-11-9-15-6-4-5-10-19(15,22)13-20/h4-5,14-17,21-22H,6-13H2,1-3H3/t14-,15+,16-,17-,19-/m1/s1.
What are the key properties of (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol?
(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol has a molecular weight of 307.48 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol is sourced from PubChem (CID 10662543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).