sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate

C16H18BNaO7 — CID 139843436

IUPACsodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate
SMILESCOc1ccc(O)c(COB([O-])OCc2cc(OC)ccc2O)c1.[Na+]
InChIInChI=1S/C16H18BO7.Na/c1-21-13-3-5-15(18)11(7-13)9-23-17(20)24-10-12-8-14(22-2)4-6-16(12)19;/h3-8,18-19H,9-10H2,1-2H3;/q-1;+1
InChIKeyKMHRAQPJTVQTBO-UHFFFAOYSA-N
MW356.12 g/mol
LogP-1.80
Rot. Bonds8

About sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate

sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate (PubChem CID 139843436) has the molecular formula C16H18BNaO7 and a molecular weight of 356.12 g/mol. Its IUPAC name is sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate.

Molecular Properties

Compound Namesodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate
PubChem CID139843436
Molecular FormulaC16H18BNaO7
Molecular Weight356.12 g/mol
Exact Mass356.10
IUPAC Namesodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate
SMILESCOc1ccc(O)c(COB([O-])OCc2cc(OC)ccc2O)c1.[Na+]
InChIInChI=1S/C16H18BO7.Na/c1-21-13-3-5-15(18)11(7-13)9-23-17(20)24-10-12-8-14(22-2)4-6-16(12)19;/h3-8,18-19H,9-10H2,1-2H3;/q-1;+1
InChIKeyKMHRAQPJTVQTBO-UHFFFAOYSA-N
XLogP-1.80
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(ethenoxymethyl)-4-methoxyphenol
CID 45091276
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
4-methoxy-2-[(4-methoxyphenyl)methyl]phenol
CID 67461298
(2-hydroxy-5-methoxyphenyl)methyl-trimethylazanium iodide
CID 56773565
4-methoxy-2-(3-methylbut-2-enyl)phenol
CID 11819902
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609
4-methoxy-2-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82977656
2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol
CID 89225397
2-[(2-chlorocyclohexen-1-yl)methyl]-4-methoxyphenol
CID 86191248
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
2-ethyl-4-methoxyphenolate
CID 101457575

Frequently Asked Questions

What is the IUPAC name of sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate?
The IUPAC name of sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate (CID 139843436) is sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate.
What is the SMILES notation for sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate?
The canonical SMILES for sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate is COc1ccc(O)c(COB([O-])OCc2cc(OC)ccc2O)c1.[Na+].
What is the InChIKey of sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate?
The InChIKey is KMHRAQPJTVQTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BO7.Na/c1-21-13-3-5-15(18)11(7-13)9-23-17(20)24-10-12-8-14(22-2)4-6-16(12)19;/h3-8,18-19H,9-10H2,1-2H3;/q-1;+1.
What are the key properties of sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate?
sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate has a molecular weight of 356.12 g/mol, XLogP of -1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[(2-hydroxy-5-methoxyphenyl)methoxy]borinate is sourced from PubChem (CID 139843436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).