2,3,4-trihydroxy-1-phenylhexan-1-one

C12H16O4 — CID 176900279

IUPAC2,3,4-trihydroxy-1-phenylhexan-1-one
SMILESCCC(O)C(O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-2-9(13)11(15)12(16)10(14)8-6-4-3-5-7-8/h3-7,9,11-13,15-16H,2H2,1H3
InChIKeyWXMUOLLNLVJNOX-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.36
Rot. Bonds5

About 2,3,4-trihydroxy-1-phenylhexan-1-one

2,3,4-trihydroxy-1-phenylhexan-1-one (PubChem CID 176900279) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,3,4-trihydroxy-1-phenylhexan-1-one.

Molecular Properties

Compound Name2,3,4-trihydroxy-1-phenylhexan-1-one
PubChem CID176900279
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,3,4-trihydroxy-1-phenylhexan-1-one
SMILESCCC(O)C(O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-2-9(13)11(15)12(16)10(14)8-6-4-3-5-7-8/h3-7,9,11-13,15-16H,2H2,1H3
InChIKeyWXMUOLLNLVJNOX-UHFFFAOYSA-N
XLogP0.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
(2R,3R)-2,3-dihydroxy-4-methyl-1-phenylpentan-1-one
CID 134995688
2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
CID 66852156
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(2S,3R)-2-ethyl-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15750969
3-chloro-2-hydroxy-1-phenylhexan-1-one
CID 21268919
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
1,2-dihydroxybutyl benzoate
CID 140652937
(2S,3S)-2-hydroxy-3-methyl-1,5-diphenylpentane-1,5-dione
CID 10802844
2,3-dihydroxy-1,5-diphenylpentan-1-one
CID 12776717
N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide
CID 166407462

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-1-phenylhexan-1-one?
The IUPAC name of 2,3,4-trihydroxy-1-phenylhexan-1-one (CID 176900279) is 2,3,4-trihydroxy-1-phenylhexan-1-one.
What is the SMILES notation for 2,3,4-trihydroxy-1-phenylhexan-1-one?
The canonical SMILES for 2,3,4-trihydroxy-1-phenylhexan-1-one is CCC(O)C(O)C(O)C(=O)c1ccccc1.
What is the InChIKey of 2,3,4-trihydroxy-1-phenylhexan-1-one?
The InChIKey is WXMUOLLNLVJNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-9(13)11(15)12(16)10(14)8-6-4-3-5-7-8/h3-7,9,11-13,15-16H,2H2,1H3.
What are the key properties of 2,3,4-trihydroxy-1-phenylhexan-1-one?
2,3,4-trihydroxy-1-phenylhexan-1-one has a molecular weight of 224.26 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-1-phenylhexan-1-one is sourced from PubChem (CID 176900279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).