[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate

C40H48O14Si — CID 11803367

IUPAC[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC(=O)c2ccccc2)O[C@H]1C
InChIInChI=1S/C40H48O14Si/c1-24-31(49-25(2)42)33(51-36(44)26-15-9-6-10-16-26)35(53-38(46)28-19-13-8-14-20-28)40(48-24)54-32-30(43)29(23-41)50-39(47-21-22-55(3,4)5)34(32)52-37(45)27-17-11-7-12-18-27/h6-20,24,29-35,39-41,43H,21-23H2,1-5H3/t24-,29+,30-,31-,32-,33+,34+,35+,39+,40-/m0/s1
InChIKeyKTJIXBOFZWNFMZ-QRXBJSSISA-N
MW780.90 g/mol
LogP4.16
Rot. Bonds14

About [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate

[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate (PubChem CID 11803367) has the molecular formula C40H48O14Si and a molecular weight of 780.90 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate
PubChem CID11803367
Molecular FormulaC40H48O14Si
Molecular Weight780.90 g/mol
Exact Mass780.28
IUPAC Name[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC(=O)c2ccccc2)O[C@H]1C
InChIInChI=1S/C40H48O14Si/c1-24-31(49-25(2)42)33(51-36(44)26-15-9-6-10-16-26)35(53-38(46)28-19-13-8-14-20-28)40(48-24)54-32-30(43)29(23-41)50-39(47-21-22-55(3,4)5)34(32)52-37(45)27-17-11-7-12-18-27/h6-20,24,29-35,39-41,43H,21-23H2,1-5H3/t24-,29+,30-,31-,32-,33+,34+,35+,39+,40-/m0/s1
InChIKeyKTJIXBOFZWNFMZ-QRXBJSSISA-N
XLogP4.16
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-5-acetyloxy-3,4-dibenzoyloxy-6-methyloxan-2-yl]oxy-3,5-dibenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 10772324
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
CID 25170084
[(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,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10746466
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] benzoate
CID 10102063
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 86597177
[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methyloxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 11768197
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 88637850
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate (CID 11803367) is [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate is CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC(=O)c2ccccc2)O[C@H]1C.
What is the InChIKey of [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate?
The InChIKey is KTJIXBOFZWNFMZ-QRXBJSSISA-N. The full InChI is InChI=1S/C40H48O14Si/c1-24-31(49-25(2)42)33(51-36(44)26-15-9-6-10-16-26)35(53-38(46)28-19-13-8-14-20-28)40(48-24)54-32-30(43)29(23-41)50-39(47-21-22-55(3,4)5)34(32)52-37(45)27-17-11-7-12-18-27/h6-20,24,29-35,39-41,43H,21-23H2,1-5H3/t24-,29+,30-,31-,32-,33+,34+,35+,39+,40-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate?
[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate has a molecular weight of 780.90 g/mol, XLogP of 4.16, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate is sourced from PubChem (CID 11803367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).