1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one

C11H19NO2 — CID 130854488

IUPAC1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
SMILESCCC(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C11H19NO2/c1-2-11(14)12-6-8-3-4-10(13)5-9(8)7-12/h8-10,13H,2-7H2,1H3
InChIKeyXUFNSSANYNTTQV-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.02
Rot. Bonds1

About 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one

1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one (PubChem CID 130854488) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
PubChem CID130854488
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
SMILESCCC(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C11H19NO2/c1-2-11(14)12-6-8-3-4-10(13)5-9(8)7-12/h8-10,13H,2-7H2,1H3
InChIKeyXUFNSSANYNTTQV-UHFFFAOYSA-N
XLogP1.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-Dimethylethyl octahydro-5-hydroxy-2H-isoindole-2-carboxylate
CID 18670324
(3Ar,7as)-rel-2-boc-5-hydroxy-octahydro-2h-isoindole
CID 72207780
3-Cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one
CID 128894035
2-Butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 143035412
2,2,2-Trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 131059464
rel-(3aR,5R,6S,7aS)-2-(4,4,4-trifluorobutanoyl)octahydro-1H-isoindole-5,6-diol
CID 145932258
5-Hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 89276547
6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 91348121
tert-butyl (3aS,5R,7aR)-rel-5-hydroxy-octahydro-1H-isoindole-2-carboxylate
CID 94863803
2H-Isoindole-2-carboxylic acid, octahydro-5-hydroxy-, 1,1-dimethylethyl ester, (3aR,5S,7aS)-rel-
CID 97290586
(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 134380156
(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 134380159

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one?
The IUPAC name of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one (CID 130854488) is 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one?
The canonical SMILES for 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one is CCC(=O)N1CC2CCC(O)CC2C1.
What is the InChIKey of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one?
The InChIKey is XUFNSSANYNTTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-11(14)12-6-8-3-4-10(13)5-9(8)7-12/h8-10,13H,2-7H2,1H3.
What are the key properties of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one?
1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one is sourced from PubChem (CID 130854488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).