[2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid

C20H34B2O6 — CID 175647576

IUPAC[2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)C(=CB(O)O)c1ccccc1
InChIInChI=1S/C20H34B2O6/c1-17(2,23)19(5,6)27-22(28-20(7,8)18(3,4)24)16(14-21(25)26)15-12-10-9-11-13-15/h9-14,23-26H,1-8H3
InChIKeyACMOMAKBEAJYKF-UHFFFAOYSA-N
MW392.11 g/mol
LogP2.24
Rot. Bonds9

About [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid

[2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid (PubChem CID 175647576) has the molecular formula C20H34B2O6 and a molecular weight of 392.11 g/mol. Its IUPAC name is [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid.

Molecular Properties

Compound Name[2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid
PubChem CID175647576
Molecular FormulaC20H34B2O6
Molecular Weight392.11 g/mol
Exact Mass392.25
IUPAC Name[2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)C(=CB(O)O)c1ccccc1
InChIInChI=1S/C20H34B2O6/c1-17(2,23)19(5,6)27-22(28-20(7,8)18(3,4)24)16(14-21(25)26)15-12-10-9-11-13-15/h9-14,23-26H,1-8H3
InChIKeyACMOMAKBEAJYKF-UHFFFAOYSA-N
XLogP2.24
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.11
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 87381434
boric acid;2,3-dimethylbutane-2,3-diol;1,2-diphenylethenylbenzene
CID 175481277
boric acid;2,3-dimethyl-3-(N-phenylanilino)oxybutan-2-ol
CID 175231763
(2-bromo-2-phenylethenyl)boronic acid
CID 85303934
boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone
CID 175517764
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845090
[2-(2,5-difluoro-4-formylphenyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 131697654
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid
CID 67338570
3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid
CID 56844728
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-inden-2-yl)borinic acid
CID 91828082

Frequently Asked Questions

What is the IUPAC name of [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid?
The IUPAC name of [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid (CID 175647576) is [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid.
What is the SMILES notation for [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid?
The canonical SMILES for [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid is CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)C(=CB(O)O)c1ccccc1.
What is the InChIKey of [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid?
The InChIKey is ACMOMAKBEAJYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34B2O6/c1-17(2,23)19(5,6)27-22(28-20(7,8)18(3,4)24)16(14-21(25)26)15-12-10-9-11-13-15/h9-14,23-26H,1-8H3.
What are the key properties of [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid?
[2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid has a molecular weight of 392.11 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2-phenylethenyl]boronic acid is sourced from PubChem (CID 175647576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).