(2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C10H17NO2 — CID 11957865

IUPAC(2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
SMILESC[C@@H]1N[C@H]2CC(=O)CC[C@H]2C[C@@H]1O
InChIInChI=1S/C10H17NO2/c1-6-10(13)4-7-2-3-8(12)5-9(7)11-6/h6-7,9-11,13H,2-5H2,1H3/t6-,7-,9-,10-/m0/s1
InChIKeyWEZBJWCSJACNBF-YIKMNZTOSA-N
MW183.25 g/mol
LogP0.47
Rot. Bonds

About (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

(2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 11957865) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

Compound Name(2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
PubChem CID11957865
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
SMILESC[C@@H]1N[C@H]2CC(=O)CC[C@H]2C[C@@H]1O
InChIInChI=1S/C10H17NO2/c1-6-10(13)4-7-2-3-8(12)5-9(7)11-6/h6-7,9-11,13H,2-5H2,1H3/t6-,7-,9-,10-/m0/s1
InChIKeyWEZBJWCSJACNBF-YIKMNZTOSA-N
XLogP0.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one with MolForge

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Related Compounds

(5S,6S)-5-hydroxy-6-methylpiperidin-2-one
CID 86335302
(4aS,7S,8aS)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 12839726
6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 67967191
(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydroindol-6-one;hydrochloride
CID 169445248
(1S,5S,6R)-6-hydroxy-8-azabicyclo[3.2.1]octan-3-one
CID 131000469
ethane;3-methylcyclopentan-1-one
CID 142926670
formaldehyde;3-(4-methylcyclohexyl)cyclopentan-1-one
CID 142844571
(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one
CID 102053101
2-methyl-1,3a,4,6,7,7a-hexahydroinden-5-one
CID 86257426
2-cyclopentylpiperidin-4-one;hydrochloride
CID 115023225
3,4-dimethylcyclohexan-1-one;ethane
CID 142187716
4-(4-hydroxycyclohexyl)cyclohexan-1-one
CID 10198069

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?
The IUPAC name of (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 11957865) is (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.
What is the SMILES notation for (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?
The canonical SMILES for (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is C[C@@H]1N[C@H]2CC(=O)CC[C@H]2C[C@@H]1O.
What is the InChIKey of (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?
The InChIKey is WEZBJWCSJACNBF-YIKMNZTOSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-10(13)4-7-2-3-8(12)5-9(7)11-6/h6-7,9-11,13H,2-5H2,1H3/t6-,7-,9-,10-/m0/s1.
What are the key properties of (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?
(2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 183.25 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,8aS)-3-hydroxy-2-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 11957865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).