1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone

C13H23NO2 — CID 58845241

IUPAC1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H]2C[C@H](O)CC[C@@]2(C)CN1C
InChIInChI=1S/C13H23NO2/c1-9(15)12-7-10-6-11(16)4-5-13(10,2)8-14(12)3/h10-12,16H,4-8H2,1-3H3/t10-,11-,12+,13+/m1/s1
InChIKeyLJHXGERNAKVOQN-NDBYEHHHSA-N
MW225.33 g/mol
LogP1.45
Rot. Bonds1

About 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone

1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone (PubChem CID 58845241) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone
PubChem CID58845241
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H]2C[C@H](O)CC[C@@]2(C)CN1C
InChIInChI=1S/C13H23NO2/c1-9(15)12-7-10-6-11(16)4-5-13(10,2)8-14(12)3/h10-12,16H,4-8H2,1-3H3/t10-,11-,12+,13+/m1/s1
InChIKeyLJHXGERNAKVOQN-NDBYEHHHSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3R)-2-methyl-2-azaspiro[4.4]nonan-3-yl]ethanone
CID 177059693
1-[(3S,3aS,5bS,8R,9aR)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethanone
CID 15940314
1-(8-hydroxy-10a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12,12a-hexadecahydro-1H-chrysen-1-yl)ethanone
CID 5233916
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030501
1-[(5R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 16757968
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
6-(4-hydroxy-1-methylpiperidin-2-yl)-3-methyl-1-propan-2-ylpiperidin-3-ol
CID 168942826
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100932874
ethane;1-[(8R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168866
(5R)-5-[(3R,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 59080325

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone (CID 58845241) is 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone is CC(=O)[C@@H]1C[C@H]2C[C@H](O)CC[C@@]2(C)CN1C.
What is the InChIKey of 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone?
The InChIKey is LJHXGERNAKVOQN-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(15)12-7-10-6-11(16)4-5-13(10,2)8-14(12)3/h10-12,16H,4-8H2,1-3H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone?
1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone has a molecular weight of 225.33 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone is sourced from PubChem (CID 58845241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).