2,3,4,4-tetrahydroxy-1-phenylbutan-1-one

C10H12O5 — CID 66852156

IUPAC2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(O)C(O)C(O)O
InChIInChI=1S/C10H12O5/c11-7(6-4-2-1-3-5-6)8(12)9(13)10(14)15/h1-5,8-10,12-15H
InChIKeyJDWSQKPEWXRAAG-UHFFFAOYSA-N
MW212.20 g/mol
LogP-1.10
Rot. Bonds4

About 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one

2,3,4,4-tetrahydroxy-1-phenylbutan-1-one (PubChem CID 66852156) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
PubChem CID66852156
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(O)C(O)C(O)O
InChIInChI=1S/C10H12O5/c11-7(6-4-2-1-3-5-6)8(12)9(13)10(14)15/h1-5,8-10,12-15H
InChIKeyJDWSQKPEWXRAAG-UHFFFAOYSA-N
XLogP-1.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-dihydroxy-4-methyl-1-phenylpentan-1-one
CID 134995688
2,3,4-trihydroxy-1-phenylhexan-1-one
CID 176900279
benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 70063643
(2S,3S)-3-bromo-2-hydroxy-1,3-diphenylpropan-1-one
CID 131847113
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
2-hydroxy-1,2-diphenylethanone
CID 159399559
(2S,3S)-2-hydroxy-3-methyl-1,5-diphenylpentane-1,5-dione
CID 10802844
(2S,3R)-2-hydroxy-1,3-diphenylpent-4-en-1-one
CID 134968055
2,3-dihydroxy-1,5-diphenylpentan-1-one
CID 12776717

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one?
The IUPAC name of 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one (CID 66852156) is 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one.
What is the SMILES notation for 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one?
The canonical SMILES for 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one is O=C(c1ccccc1)C(O)C(O)C(O)O.
What is the InChIKey of 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one?
The InChIKey is JDWSQKPEWXRAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c11-7(6-4-2-1-3-5-6)8(12)9(13)10(14)15/h1-5,8-10,12-15H.
What are the key properties of 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one?
2,3,4,4-tetrahydroxy-1-phenylbutan-1-one has a molecular weight of 212.20 g/mol, XLogP of -1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetrahydroxy-1-phenylbutan-1-one is sourced from PubChem (CID 66852156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).