[5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid

C18H21BO6 — CID 157338397

IUPAC[5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid
SMILESCc1cccc(CC(CC(=O)Cc2cc(O)ccc2O)B(O)O)c1O
InChIInChI=1S/C18H21BO6/c1-11-3-2-4-12(18(11)23)7-14(19(24)25)10-16(21)9-13-8-15(20)5-6-17(13)22/h2-6,8,14,20,22-25H,7,9-10H2,1H3
InChIKeyQPGVSZPPWGRUTC-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.70
Rot. Bonds7

About [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid

[5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid (PubChem CID 157338397) has the molecular formula C18H21BO6 and a molecular weight of 344.17 g/mol. Its IUPAC name is [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid
PubChem CID157338397
Molecular FormulaC18H21BO6
Molecular Weight344.17 g/mol
Exact Mass344.14
IUPAC Name[5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid
SMILESCc1cccc(CC(CC(=O)Cc2cc(O)ccc2O)B(O)O)c1O
InChIInChI=1S/C18H21BO6/c1-11-3-2-4-12(18(11)23)7-14(19(24)25)10-16(21)9-13-8-15(20)5-6-17(13)22/h2-6,8,14,20,22-25H,7,9-10H2,1H3
InChIKeyQPGVSZPPWGRUTC-UHFFFAOYSA-N
XLogP1.70
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid
CID 157338398
[4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid
CID 159782120
[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid
CID 158740793
2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
CID 170895438
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
ethyl 3-(2-hydroxy-3-methylphenyl)-2-methoxypropanoate
CID 69424943
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
2-[(4-hydroxyphenyl)methyl]-6-methylphenol
CID 91146240
2-methyl-6-[2-(methylamino)propyl]phenol
CID 14265623
3-methylbenzene-1,2-diol
CID 135381405
3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 69250563

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid?
The IUPAC name of [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid (CID 157338397) is [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid.
What is the SMILES notation for [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid?
The canonical SMILES for [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid is Cc1cccc(CC(CC(=O)Cc2cc(O)ccc2O)B(O)O)c1O.
What is the InChIKey of [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid?
The InChIKey is QPGVSZPPWGRUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO6/c1-11-3-2-4-12(18(11)23)7-14(19(24)25)10-16(21)9-13-8-15(20)5-6-17(13)22/h2-6,8,14,20,22-25H,7,9-10H2,1H3.
What are the key properties of [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid?
[5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid has a molecular weight of 344.17 g/mol, XLogP of 1.70, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid is sourced from PubChem (CID 157338397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).