[(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

C54H56O16Si — CID 10772324

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C54H56O16Si/c1-34-42(64-35(2)55)44(67-50(58)38-25-15-8-16-26-38)47(69-52(60)40-29-19-10-20-30-40)54(63-34)70-45-43(66-49(57)37-23-13-7-14-24-37)41(33-62-48(56)36-21-11-6-12-22-36)65-53(61-31-32-71(3,4)5)46(45)68-51(59)39-27-17-9-18-28-39/h6-30,34,41-47,53-54H,31-33H2,1-5H3/t34-,41+,42-,43-,44+,45-,46+,47?,53+,54-/m0/s1
InChIKeyHFUFPMKQZWJXPM-HWWFRASASA-N
MW989.11 g/mol
LogP7.89
Rot. Bonds18

About [(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

[(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 (PubChem CID 10772324) has the molecular formula C54H56O16Si and a molecular weight of 989.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10772324
Molecular FormulaC54H56O16Si
Molecular Weight989.11 g/mol
Exact Mass988.33
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C54H56O16Si/c1-34-42(64-35(2)55)44(67-50(58)38-25-15-8-16-26-38)47(69-52(60)40-29-19-10-20-30-40)54(63-34)70-45-43(66-49(57)37-23-13-7-14-24-37)41(33-62-48(56)36-21-11-6-12-22-36)65-53(61-31-32-71(3,4)5)46(45)68-51(59)39-27-17-9-18-28-39/h6-30,34,41-47,53-54H,31-33H2,1-5H3/t34-,41+,42-,43-,44+,45-,46+,47?,53+,54-/m0/s1
InChIKeyHFUFPMKQZWJXPM-HWWFRASASA-N
XLogP7.89
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.11
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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,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,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(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
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 10653886
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3R,4S,5R,6R)-5-benzoyloxy-4,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 87776568
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 102271030
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 44557509

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is HFUFPMKQZWJXPM-HWWFRASASA-N. The full InChI is InChI=1S/C54H56O16Si/c1-34-42(64-35(2)55)44(67-50(58)38-25-15-8-16-26-38)47(69-52(60)40-29-19-10-20-30-40)54(63-34)70-45-43(66-49(57)37-23-13-7-14-24-37)41(33-62-48(56)36-21-11-6-12-22-36)65-53(61-31-32-71(3,4)5)46(45)68-51(59)39-27-17-9-18-28-39/h6-30,34,41-47,53-54H,31-33H2,1-5H3/t34-,41+,42-,43-,44+,45-,46+,47?,53+,54-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 989.11 g/mol, XLogP of 7.89, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10772324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).