[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate

C34H71BrO7Si4 — CID 73441688

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate
SMILESCC[Si](CC)(CC)OC[C@@H]1O[C@H](OC(=O)/C(C)=C/Br)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C34H71BrO7Si4/c1-14-43(15-2,16-3)37-27-29-30(40-44(17-4,18-5)19-6)31(41-45(20-7,21-8)22-9)32(42-46(23-10,24-11)25-12)34(38-29)39-33(36)28(13)26-35/h26,29-32,34H,14-25,27H2,1-13H3/b28-26+/t29-,30-,31+,32-,34+/m0/s1
InChIKeyAGAOUEKNHQLTBS-FQDBNNAPSA-N
MW784.18 g/mol
LogP10.75
Rot. Bonds23

About [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate

[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate (PubChem CID 73441688) has the molecular formula C34H71BrO7Si4 and a molecular weight of 784.18 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate
PubChem CID73441688
Molecular FormulaC34H71BrO7Si4
Molecular Weight784.18 g/mol
Exact Mass782.35
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate
SMILESCC[Si](CC)(CC)OC[C@@H]1O[C@H](OC(=O)/C(C)=C/Br)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C34H71BrO7Si4/c1-14-43(15-2,16-3)37-27-29-30(40-44(17-4,18-5)19-6)31(41-45(20-7,21-8)22-9)32(42-46(23-10,24-11)25-12)34(38-29)39-33(36)28(13)26-35/h26,29-32,34H,14-25,27H2,1-13H3/b28-26+/t29-,30-,31+,32-,34+/m0/s1
InChIKeyAGAOUEKNHQLTBS-FQDBNNAPSA-N
XLogP10.75
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.18
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] prop-2-enoate
CID 134867143
[3,4,5-Tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 58751426
[(2R,6R)-6-[(6R)-6-ethyl-4-trimethylsilyloxyoxan-2-yl]oxy-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl 2-methylprop-2-enoate
CID 173768023
[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] prop-2-enoate
CID 11340151

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate (CID 73441688) is [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate is CC[Si](CC)(CC)OC[C@@H]1O[C@H](OC(=O)/C(C)=C/Br)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate?
The InChIKey is AGAOUEKNHQLTBS-FQDBNNAPSA-N. The full InChI is InChI=1S/C34H71BrO7Si4/c1-14-43(15-2,16-3)37-27-29-30(40-44(17-4,18-5)19-6)31(41-45(20-7,21-8)22-9)32(42-46(23-10,24-11)25-12)34(38-29)39-33(36)28(13)26-35/h26,29-32,34H,14-25,27H2,1-13H3/b28-26+/t29-,30-,31+,32-,34+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate?
[(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate has a molecular weight of 784.18 g/mol, XLogP of 10.75, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl] (E)-3-bromo-2-methylprop-2-enoate is sourced from PubChem (CID 73441688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).