[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate

C14H17BO6 — CID 539935

IUPAC[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate
SMILESCC(=O)OCC1OB(c2ccccc2)OC1COC(C)=O
InChIInChI=1S/C14H17BO6/c1-10(16)18-8-13-14(9-19-11(2)17)21-15(20-13)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3
InChIKeyFBSZPXFBGKQUSQ-UHFFFAOYSA-N
MW292.10 g/mol
LogP0.29
Rot. Bonds5

About [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate

[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate (PubChem CID 539935) has the molecular formula C14H17BO6 and a molecular weight of 292.10 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate
PubChem CID539935
Molecular FormulaC14H17BO6
Molecular Weight292.10 g/mol
Exact Mass292.11
IUPAC Name[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate
SMILESCC(=O)OCC1OB(c2ccccc2)OC1COC(C)=O
InChIInChI=1S/C14H17BO6/c1-10(16)18-8-13-14(9-19-11(2)17)21-15(20-13)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3
InChIKeyFBSZPXFBGKQUSQ-UHFFFAOYSA-N
XLogP0.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
CID 58705078
CID 58705078
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate
CID 166025829
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4-methoxy-3,5-diphenyloxan-2-yl]methyl acetate
CID 102300415
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate?
The IUPAC name of [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate (CID 539935) is [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate.
What is the SMILES notation for [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate?
The canonical SMILES for [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate is CC(=O)OCC1OB(c2ccccc2)OC1COC(C)=O.
What is the InChIKey of [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate?
The InChIKey is FBSZPXFBGKQUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BO6/c1-10(16)18-8-13-14(9-19-11(2)17)21-15(20-13)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3.
What are the key properties of [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate?
[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate has a molecular weight of 292.10 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate is sourced from PubChem (CID 539935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).