3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C10H17NO2 — CID 91223094

IUPAC3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCC1CCC2C(C1)C(=O)N(C)C2O
InChIInChI=1S/C10H17NO2/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12/h6-9,12H,3-5H2,1-2H3
InChIKeyCWDCEPJJFOTUHN-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.83
Rot. Bonds

About 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 91223094) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID91223094
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCC1CCC2C(C1)C(=O)N(C)C2O
InChIInChI=1S/C10H17NO2/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12/h6-9,12H,3-5H2,1-2H3
InChIKeyCWDCEPJJFOTUHN-UHFFFAOYSA-N
XLogP0.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one with MolForge

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Related Compounds

(3aR,7aS)-2-(4-hydroxybutyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 154700090
2-Allyl-3-hydroxyhexahydro-1-isoindolone
CID 129840277
3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid
CID 138970860
(3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione
CID 162415713
(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10012313
3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 12394610
[2-(Hydroxymethyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 14127583
(1S,trans) 1-[(2hydroxymethyl-1-cyclohexyl)-carbonyl]-pyrrolidine
CID 14127584
7-(hydroxymethyl)-3,6-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59739744
2-(3-Hydroxypropyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 70601423
1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one
CID 91502133
[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 92978387

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 91223094) is 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CC1CCC2C(C1)C(=O)N(C)C2O.
What is the InChIKey of 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is CWDCEPJJFOTUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 91223094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).