(6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate

C13H14BBrO5 — CID 540824

IUPAC(6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
SMILESCC(=O)OC1C2COC(Br)C1OB(c1ccccc1)O2
InChIInChI=1S/C13H14BBrO5/c1-8(16)18-11-10-7-17-13(15)12(11)20-14(19-10)9-5-3-2-4-6-9/h2-6,10-13H,7H2,1H3
InChIKeyWEPXNZQXKRHLHE-UHFFFAOYSA-N
MW340.97 g/mol
LogP0.85
Rot. Bonds2

About (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate

(6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate (PubChem CID 540824) has the molecular formula C13H14BBrO5 and a molecular weight of 340.97 g/mol. Its IUPAC name is (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate.

Molecular Properties

Compound Name(6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
PubChem CID540824
Molecular FormulaC13H14BBrO5
Molecular Weight340.97 g/mol
Exact Mass340.01
IUPAC Name(6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
SMILESCC(=O)OC1C2COC(Br)C1OB(c1ccccc1)O2
InChIInChI=1S/C13H14BBrO5/c1-8(16)18-11-10-7-17-13(15)12(11)20-14(19-10)9-5-3-2-4-6-9/h2-6,10-13H,7H2,1H3
InChIKeyWEPXNZQXKRHLHE-UHFFFAOYSA-N
XLogP0.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.97
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate
CID 91691904
(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane
CID 10542649
[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate
CID 539935
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate
CID 51055985
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
CID 539018
[(2R,4aR,6R,7R,8S,8aR)-8-acetyloxy-6-formyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11279979
[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
CID 58265385
[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate
CID 54067736
7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane
CID 589798

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate?
The IUPAC name of (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate (CID 540824) is (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate.
What is the SMILES notation for (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate?
The canonical SMILES for (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate is CC(=O)OC1C2COC(Br)C1OB(c1ccccc1)O2.
What is the InChIKey of (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate?
The InChIKey is WEPXNZQXKRHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BBrO5/c1-8(16)18-11-10-7-17-13(15)12(11)20-14(19-10)9-5-3-2-4-6-9/h2-6,10-13H,7H2,1H3.
What are the key properties of (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate?
(6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate has a molecular weight of 340.97 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate is sourced from PubChem (CID 540824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).