[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate

C28H41O11PSi — CID 166172071

IUPAC[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@H](Oc2ccc(C#C[Si](C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C28H41O11PSi/c1-9-33-40(32,34-10-2)17-15-24-25(35-19(3)29)26(36-20(4)30)27(37-21(5)31)28(39-24)38-23-13-11-22(12-14-23)16-18-41(6,7)8/h11-14,24-28H,9-10,15,17H2,1-8H3/t24-,25-,26+,27+,28+/m1/s1
InChIKeyCNFUAYASTHJZTK-MASCHLQQSA-N
MW612.69 g/mol
LogP4.47
Rot. Bonds12

About [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate (PubChem CID 166172071) has the molecular formula C28H41O11PSi and a molecular weight of 612.69 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate
PubChem CID166172071
Molecular FormulaC28H41O11PSi
Molecular Weight612.69 g/mol
Exact Mass612.22
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@H](Oc2ccc(C#C[Si](C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C28H41O11PSi/c1-9-33-40(32,34-10-2)17-15-24-25(35-19(3)29)26(36-20(4)30)27(37-21(5)31)28(39-24)38-23-13-11-22(12-14-23)16-18-41(6,7)8/h11-14,24-28H,9-10,15,17H2,1-8H3/t24-,25-,26+,27+,28+/m1/s1
InChIKeyCNFUAYASTHJZTK-MASCHLQQSA-N
XLogP4.47
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-amino-3-hydroxyphenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
CID 166172135
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate
CID 168749736
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(2-acetyloxy-4-nitrophenoxy)-2-(2-diethoxyphosphorylethyl)oxan-3-yl] acetate
CID 166172058
[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
CID 72656880
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate
CID 166172137
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
CID 90441559
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[3-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate
CID 101044990

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate (CID 166172071) is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate is CCOP(=O)(CC[C@H]1O[C@H](Oc2ccc(C#C[Si](C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate?
The InChIKey is CNFUAYASTHJZTK-MASCHLQQSA-N. The full InChI is InChI=1S/C28H41O11PSi/c1-9-33-40(32,34-10-2)17-15-24-25(35-19(3)29)26(36-20(4)30)27(37-21(5)31)28(39-24)38-23-13-11-22(12-14-23)16-18-41(6,7)8/h11-14,24-28H,9-10,15,17H2,1-8H3/t24-,25-,26+,27+,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate has a molecular weight of 612.69 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[4-(2-trimethylsilylethynyl)phenoxy]oxan-3-yl] acetate is sourced from PubChem (CID 166172071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).