[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate

C40H54O14Si — CID 25223769

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate
SMILESCOc1ccc(COC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@H](OCc3ccc(OC)cc3)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1
InChIInChI=1S/C40H54O14Si/c1-46-28-15-11-25(12-16-28)21-48-23-30-33(42)36(37(40(53-30)49-19-20-55(3,4)5)50-22-26-13-17-29(47-2)18-14-26)54-39-35(44)34(43)32(41)31(52-39)24-51-38(45)27-9-7-6-8-10-27/h6-18,30-37,39-44H,19-24H2,1-5H3/t30-,31-,32+,33+,34+,35-,36+,37-,39+,40-/m1/s1
InChIKeyXCFPUCBHOJHQHV-SZWLWSHKSA-N
MW786.94 g/mol
LogP3.30
Rot. Bonds18

About [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 25223769) has the molecular formula C40H54O14Si and a molecular weight of 786.94 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID25223769
Molecular FormulaC40H54O14Si
Molecular Weight786.94 g/mol
Exact Mass786.33
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate
SMILESCOc1ccc(COC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@H](OCc3ccc(OC)cc3)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1
InChIInChI=1S/C40H54O14Si/c1-46-28-15-11-25(12-16-28)21-48-23-30-33(42)36(37(40(53-30)49-19-20-55(3,4)5)50-22-26-13-17-29(47-2)18-14-26)54-39-35(44)34(43)32(41)31(52-39)24-51-38(45)27-9-7-6-8-10-27/h6-18,30-37,39-44H,19-24H2,1-5H3/t30-,31-,32+,33+,34+,35-,36+,37-,39+,40-/m1/s1
InChIKeyXCFPUCBHOJHQHV-SZWLWSHKSA-N
XLogP3.30
TPSA181.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-phenylmethoxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 70358741
benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 102456608
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101078535
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 76508220
[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
CID 11798000
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 102271030

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate (CID 25223769) is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate is COc1ccc(COC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@H](OCc3ccc(OC)cc3)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is XCFPUCBHOJHQHV-SZWLWSHKSA-N. The full InChI is InChI=1S/C40H54O14Si/c1-46-28-15-11-25(12-16-28)21-48-23-30-33(42)36(37(40(53-30)49-19-20-55(3,4)5)50-22-26-13-17-29(47-2)18-14-26)54-39-35(44)34(43)32(41)31(52-39)24-51-38(45)27-9-7-6-8-10-27/h6-18,30-37,39-44H,19-24H2,1-5H3/t30-,31-,32+,33+,34+,35-,36+,37-,39+,40-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 786.94 g/mol, XLogP of 3.30, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 25223769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).