potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate

C36H73KO9Si3 — CID 24788089

IUPACpotassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)[O-])[C@H](O2)[C@H](O)[C@@]1(O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.[K+]
InChIInChI=1S/C36H74O9Si3.K/c1-15-46(16-2,17-3)44-30-23-34(14,45-47(18-4,19-5)20-6)29-21-22-35(40,33(38)39)32(43-29)31(37)36(30,41)28(13)24-42-48(25(7)8,26(9)10)27(11)12;/h25-32,37,40-41H,15-24H2,1-14H3,(H,38,39);/q;+1/p-1/t28-,29-,30+,31+,32-,34-,35+,36-;/m1./s1
InChIKeyMHXFYTGVVMEOJE-XBNLLBBCSA-M
MW773.33 g/mol
LogP3.51
Rot. Bonds18

About potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate

potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate (PubChem CID 24788089) has the molecular formula C36H73KO9Si3 and a molecular weight of 773.33 g/mol. Its IUPAC name is potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate.

Molecular Properties

Compound Namepotassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
PubChem CID24788089
Molecular FormulaC36H73KO9Si3
Molecular Weight773.33 g/mol
Exact Mass772.42
IUPAC Namepotassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)[O-])[C@H](O2)[C@H](O)[C@@]1(O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.[K+]
InChIInChI=1S/C36H74O9Si3.K/c1-15-46(16-2,17-3)44-30-23-34(14,45-47(18-4,19-5)20-6)29-21-22-35(40,33(38)39)32(43-29)31(37)36(30,41)28(13)24-42-48(25(7)8,26(9)10)27(11)12;/h25-32,37,40-41H,15-24H2,1-14H3,(H,38,39);/q;+1/p-1/t28-,29-,30+,31+,32-,34-,35+,36-;/m1./s1
InChIKeyMHXFYTGVVMEOJE-XBNLLBBCSA-M
XLogP3.51
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.33
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate with MolForge

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Related Compounds

dimethyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-hydroxyoxolane-2,3-dicarboxylate
CID 135020847
(3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione
CID 90320419
(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione
CID 90320423
methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
CID 24786308
(1R,4S,7R,8R,10S,11S,12R)-4,11-dihydroxy-8-methyl-8,10-bis(triethylsilyloxy)-11-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,13-dioxatricyclo[5.4.2.04,12]tridecan-3-one
CID 24786347
(1S,4S,7R,8R,10S,11S,12R)-4,11-dihydroxy-8-methyl-8,10-bis(triethylsilyloxy)-11-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,13-dioxatricyclo[5.4.2.04,12]tridecan-3-one
CID 24786429
(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carbaldehyde
CID 24786430
(1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylic acid
CID 24788090
(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid
CID 24788134
(1R,4S,7R,8R,10S,11S,12R)-4,11-dihydroxy-8-methyl-8,10-bis(triethylsilyloxy)-11-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,13-dioxatricyclo[5.4.2.04,12]tridecan-3-one
CID 101856973
(1S,2S,4S,5S,7R,8S,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid
CID 101856976
methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 102088963

Frequently Asked Questions

What is the IUPAC name of potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate?
The IUPAC name of potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate (CID 24788089) is potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate.
What is the SMILES notation for potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate?
The canonical SMILES for potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C(=O)[O-])[C@H](O2)[C@H](O)[C@@]1(O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.[K+].
What is the InChIKey of potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate?
The InChIKey is MHXFYTGVVMEOJE-XBNLLBBCSA-M. The full InChI is InChI=1S/C36H74O9Si3.K/c1-15-46(16-2,17-3)44-30-23-34(14,45-47(18-4,19-5)20-6)29-21-22-35(40,33(38)39)32(43-29)31(37)36(30,41)28(13)24-42-48(25(7)8,26(9)10)27(11)12;/h25-32,37,40-41H,15-24H2,1-14H3,(H,38,39);/q;+1/p-1/t28-,29-,30+,31+,32-,34-,35+,36-;/m1./s1.
What are the key properties of potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate?
potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate has a molecular weight of 773.33 g/mol, XLogP of 3.51, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate is sourced from PubChem (CID 24788089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).