[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate

C15H17BO7 — CID 91691904

IUPAC[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@@H]2OB(c3ccccc3)O[C@@H]1[C@@H]2OC(C)=O
InChIInChI=1S/C15H17BO7/c1-9(17)20-13-12-8-19-15(21-10(2)18)14(13)23-16(22-12)11-6-4-3-5-7-11/h3-7,12-15H,8H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyBKDAUIXJPQCDNA-GBJTYRQASA-N
MW320.11 g/mol
LogP0.02
Rot. Bonds3

About [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate

[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate (PubChem CID 91691904) has the molecular formula C15H17BO7 and a molecular weight of 320.11 g/mol. Its IUPAC name is [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate
PubChem CID91691904
Molecular FormulaC15H17BO7
Molecular Weight320.11 g/mol
Exact Mass320.11
IUPAC Name[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@@H]2OB(c3ccccc3)O[C@@H]1[C@@H]2OC(C)=O
InChIInChI=1S/C15H17BO7/c1-9(17)20-13-12-8-19-15(21-10(2)18)14(13)23-16(22-12)11-6-4-3-5-7-11/h3-7,12-15H,8H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyBKDAUIXJPQCDNA-GBJTYRQASA-N
XLogP0.02
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(6-bromo-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
CID 540824
(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
CID 539018
(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane
CID 10542649
(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate
CID 51055985
[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
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxa-4,12-diboratricyclo[7.4.0.02,6]tridecane
CID 589798
[(1R,3S,4R,5S,8S)-3,4-dimethoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 23263546
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate?
The IUPAC name of [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate (CID 91691904) is [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate.
What is the SMILES notation for [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate?
The canonical SMILES for [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate is CC(=O)O[C@H]1OC[C@@H]2OB(c3ccccc3)O[C@@H]1[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate?
The InChIKey is BKDAUIXJPQCDNA-GBJTYRQASA-N. The full InChI is InChI=1S/C15H17BO7/c1-9(17)20-13-12-8-19-15(21-10(2)18)14(13)23-16(22-12)11-6-4-3-5-7-11/h3-7,12-15H,8H2,1-2H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate?
[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate has a molecular weight of 320.11 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate is sourced from PubChem (CID 91691904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).