(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol

C19H35NO2 — CID 10686339

IUPAC(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2CC[C@@H]3CCCC[C@@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C19H35NO2/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/h14-17,21-22H,4-13H2,1-3H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyIMOCIXYEXVEPTA-FSNPWBFUSA-N
MW309.49 g/mol
LogP3.19
Rot. Bonds2

About (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol

(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol (PubChem CID 10686339) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol
PubChem CID10686339
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2CC[C@@H]3CCCC[C@@]3(O)C2)[C@H](O)C1
InChIInChI=1S/C19H35NO2/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/h14-17,21-22H,4-13H2,1-3H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyIMOCIXYEXVEPTA-FSNPWBFUSA-N
XLogP3.19
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol with MolForge

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Related Compounds

(1R,2S,5R)-2-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10586997
(1R,2S,5R)-5-methyl-2-[2-[(2S)-2-methylmorpholin-4-yl]propan-2-yl]cyclohexan-1-ol
CID 11990928
tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate
CID 178203012
(1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10871151
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
(1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol
CID 11991613
(1R,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
CID 167591584
(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol
CID 11002429
(2S,3aR,7aR)-2-methyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 101060141
(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 102059632
2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile
CID 130129826

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,5,6,7,8-octahydroisoquinolin-8a-ol?
The IUPAC name of (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol (CID 10686339) is (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-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,5,6,7,8-octahydroisoquinolin-8a-ol?
The canonical SMILES for (4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol is C[C@@H]1CC[C@@H](C(C)(C)N2CC[C@@H]3CCCC[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,5,6,7,8-octahydroisoquinolin-8a-ol?
The InChIKey is IMOCIXYEXVEPTA-FSNPWBFUSA-N. The full InChI is InChI=1S/C19H35NO2/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/h14-17,21-22H,4-13H2,1-3H3/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,5,6,7,8-octahydroisoquinolin-8a-ol?
(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-8a-ol has a molecular weight of 309.49 g/mol, XLogP of 3.19, 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,5,6,7,8-octahydroisoquinolin-8a-ol is sourced from PubChem (CID 10686339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).