2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone

C12H18O4 — CID 118500429

IUPAC2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone
SMILESO=C(CO)C1CC2CCC1CC2C(=O)CO
InChIInChI=1S/C12H18O4/c13-5-11(15)9-4-8-2-1-7(9)3-10(8)12(16)6-14/h7-10,13-14H,1-6H2
InChIKeyVXZKMZYTXYLUKV-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.16
Rot. Bonds4

About 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone

2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 118500429) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone
PubChem CID118500429
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone
SMILESO=C(CO)C1CC2CCC1CC2C(=O)CO
InChIInChI=1S/C12H18O4/c13-5-11(15)9-4-8-2-1-7(9)3-10(8)12(16)6-14/h7-10,13-14H,1-6H2
InChIKeyVXZKMZYTXYLUKV-UHFFFAOYSA-N
XLogP0.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone with MolForge

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Related Compounds

1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone
CID 130918400
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-hydroxyethanone
CID 24975216
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
1-[(1R)-2-(2-hydroxyacetyl)cyclopentyl]-2-methylpropan-1-one
CID 59080135
2-(azetidin-3-yl)-1-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 130494925
methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 159589038
(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid
CID 94037473
1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione
CID 127006463
2-chloro-1-[(1R,2R)-2-(2-chloroacetyl)cyclobutyl]ethanone
CID 118495999
1-(6-tricyclo[3.2.2.02,4]nonanyl)propan-1-one
CID 130328885
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
5-(2-hydroxyacetyl)oxolan-2-one
CID 69254200

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone?
The IUPAC name of 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone (CID 118500429) is 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone is O=C(CO)C1CC2CCC1CC2C(=O)CO.
What is the InChIKey of 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone?
The InChIKey is VXZKMZYTXYLUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-5-11(15)9-4-8-2-1-7(9)3-10(8)12(16)6-14/h7-10,13-14H,1-6H2.
What are the key properties of 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone?
2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 226.27 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 118500429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).