bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury

C31H33BrF2HgO6 — CID 134880847

IUPACbromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@@H](C[Hg]Br)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H33F2O6.BrH.Hg/c1-3-35-30(34)31(32,33)29-28(38-21-25-17-11-6-12-18-25)27(37-20-24-15-9-5-10-16-24)26(22(2)39-29)36-19-23-13-7-4-8-14-23;;/h4-18,22,26-29H,2-3,19-21H2,1H3;1H;/q;;+1/p-1/t22-,26+,27-,28+,29+;;/m0../s1
InChIKeyUCBMCGZDPVMXKO-HJPFXZBRSA-M
MW820.09 g/mol
LogP6.52
Rot. Bonds14

About bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury

bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury (PubChem CID 134880847) has the molecular formula C31H33BrF2HgO6 and a molecular weight of 820.09 g/mol. Its IUPAC name is bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury.

Molecular Properties

Compound Namebromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury
PubChem CID134880847
Molecular FormulaC31H33BrF2HgO6
Molecular Weight820.09 g/mol
Exact Mass820.11
IUPAC Namebromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@@H](C[Hg]Br)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H33F2O6.BrH.Hg/c1-3-35-30(34)31(32,33)29-28(38-21-25-17-11-6-12-18-25)27(37-20-24-15-9-5-10-16-24)26(22(2)39-29)36-19-23-13-7-4-8-14-23;;/h4-18,22,26-29H,2-3,19-21H2,1H3;1H;/q;;+1/p-1/t22-,26+,27-,28+,29+;;/m0../s1
InChIKeyUCBMCGZDPVMXKO-HJPFXZBRSA-M
XLogP6.52
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.09
LogP ≤ 56.52
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

8,9-Bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
[(2S,3S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440775
[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 10885778
[(2R,3S,4S,5R,6R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414213
[(2S,3S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440778
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 58004513
Ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 85083965
[(2S,3R,4S,5R,6R)-4,5-dibenzyloxy-6-(benzyloxymethyl)-2-fluoro-tetrahydropyran-3-yl] acetate
CID 21595971
(E)-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3,4,5,5,6,6,6-heptafluorohex-3-en-2-one
CID 12994455
[(2R,3S,4S,5R,6R)-3,4,5-tribenzyloxy-6-fluoro-tetrahydropyran-2-yl]methyl acetate
CID 13831648

Frequently Asked Questions

What is the IUPAC name of bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury?
The IUPAC name of bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury (CID 134880847) is bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury.
What is the SMILES notation for bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury?
The canonical SMILES for bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury is CCOC(=O)C(F)(F)[C@@H]1O[C@@H](C[Hg]Br)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury?
The InChIKey is UCBMCGZDPVMXKO-HJPFXZBRSA-M. The full InChI is InChI=1S/C31H33F2O6.BrH.Hg/c1-3-35-30(34)31(32,33)29-28(38-21-25-17-11-6-12-18-25)27(37-20-24-15-9-5-10-16-24)26(22(2)39-29)36-19-23-13-7-4-8-14-23;;/h4-18,22,26-29H,2-3,19-21H2,1H3;1H;/q;;+1/p-1/t22-,26+,27-,28+,29+;;/m0../s1.
What are the key properties of bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury?
bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury has a molecular weight of 820.09 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury is sourced from PubChem (CID 134880847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).