1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane

C21H26BBr3O8 — CID 157093911

IUPAC1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane
SMILESBrB(Br)Br.COc1cc(CO)cc(O)c1C(C)=O.COc1cc(CO)cc(OC)c1C(C)=O
InChIInChI=1S/C11H14O4.C10H12O4.BBr3/c1-7(13)11-9(14-2)4-8(6-12)5-10(11)15-3;1-6(12)10-8(13)3-7(5-11)4-9(10)14-2;2-1(3)4/h4-5,12H,6H2,1-3H3;3-4,11,13H,5H2,1-2H3;
InChIKeyAEZDNJIMAGAHMC-UHFFFAOYSA-N
MW656.95 g/mol
LogP4.65
Rot. Bonds7

About 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane

1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane (PubChem CID 157093911) has the molecular formula C21H26BBr3O8 and a molecular weight of 656.95 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane.

Molecular Properties

Compound Name1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane
PubChem CID157093911
Molecular FormulaC21H26BBr3O8
Molecular Weight656.95 g/mol
Exact Mass653.93
IUPAC Name1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane
SMILESBrB(Br)Br.COc1cc(CO)cc(O)c1C(C)=O.COc1cc(CO)cc(OC)c1C(C)=O
InChIInChI=1S/C11H14O4.C10H12O4.BBr3/c1-7(13)11-9(14-2)4-8(6-12)5-10(11)15-3;1-6(12)10-8(13)3-7(5-11)4-9(10)14-2;2-1(3)4/h4-5,12H,6H2,1-3H3;3-4,11,13H,5H2,1-2H3;
InChIKeyAEZDNJIMAGAHMC-UHFFFAOYSA-N
XLogP4.65
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.95
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]ethanone
CID 11195478
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid
CID 54470355
1-(4-tert-butyl-2,6-dimethoxyphenyl)ethanone
CID 67914983
4-(hydroxymethyl)-2-methoxyphenol;bis(2-methylprop-2-enoic acid)
CID 118541193
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559
1-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 84693978
[2-fluoro-6-hydroxy-4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)methanone
CID 68987705
3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624420

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane?
The IUPAC name of 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane (CID 157093911) is 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane.
What is the SMILES notation for 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane?
The canonical SMILES for 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane is BrB(Br)Br.COc1cc(CO)cc(O)c1C(C)=O.COc1cc(CO)cc(OC)c1C(C)=O.
What is the InChIKey of 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane?
The InChIKey is AEZDNJIMAGAHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C10H12O4.BBr3/c1-7(13)11-9(14-2)4-8(6-12)5-10(11)15-3;1-6(12)10-8(13)3-7(5-11)4-9(10)14-2;2-1(3)4/h4-5,12H,6H2,1-3H3;3-4,11,13H,5H2,1-2H3;.
What are the key properties of 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane?
1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane has a molecular weight of 656.95 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]ethanone;1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]ethanone;tribromoborane is sourced from PubChem (CID 157093911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).