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

C10H17NO2 — CID 130804529

IUPAC1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
SMILESCC(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C10H17NO2/c1-7(12)11-5-8-2-3-10(13)4-9(8)6-11/h8-10,13H,2-6H2,1H3
InChIKeyWVQKGNJDYFSMNI-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.63
Rot. Bonds

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

1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone (PubChem CID 130804529) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
PubChem CID130804529
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
SMILESCC(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C10H17NO2/c1-7(12)11-5-8-2-3-10(13)4-9(8)6-11/h8-10,13H,2-6H2,1H3
InChIKeyWVQKGNJDYFSMNI-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
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
1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 102229459
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
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
(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400255
(3aS,5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400259

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone?
The IUPAC name of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone (CID 130804529) is 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone.
What is the SMILES notation for 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone?
The canonical SMILES for 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone is CC(=O)N1CC2CCC(O)CC2C1.
What is the InChIKey of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone?
The InChIKey is WVQKGNJDYFSMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7(12)11-5-8-2-3-10(13)4-9(8)6-11/h8-10,13H,2-6H2,1H3.
What are the key properties of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone?
1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone has a molecular weight of 183.25 g/mol, XLogP of 0.63, 0 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)ethanone is sourced from PubChem (CID 130804529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).