[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate

C32H36O9Si — CID 102271030

IUPAC[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
SMILESC[Si](C)(C)CCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C32H36O9Si/c1-42(2,3)20-19-37-32-26(33)28(41-31(36)24-17-11-6-12-18-24)27(40-30(35)23-15-9-5-10-16-23)25(39-32)21-38-29(34)22-13-7-4-8-14-22/h4-18,25-28,32-33H,19-21H2,1-3H3/t25-,26-,27+,28-,32-/m1/s1
InChIKeyQQSMRJNYSZYJNF-WLDPWVQSSA-N
MW592.72 g/mol
LogP4.74
Rot. Bonds11

About [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate (PubChem CID 102271030) has the molecular formula C32H36O9Si and a molecular weight of 592.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
PubChem CID102271030
Molecular FormulaC32H36O9Si
Molecular Weight592.72 g/mol
Exact Mass592.21
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
SMILESC[Si](C)(C)CCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C32H36O9Si/c1-42(2,3)20-19-37-32-26(33)28(41-31(36)24-17-11-6-12-18-24)27(40-30(35)23-15-9-5-10-16-23)25(39-32)21-38-29(34)22-13-7-4-8-14-22/h4-18,25-28,32-33H,19-21H2,1-3H3/t25-,26-,27+,28-,32-/m1/s1
InChIKeyQQSMRJNYSZYJNF-WLDPWVQSSA-N
XLogP4.74
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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,6S)-3,5-dihydroxy-4-phenylmethoxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 70358741
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(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,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,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-6-(2-bromoethoxy)-4-hydroxyoxan-2-yl]methyl benzoate
CID 101029156
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 126708393
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate (CID 102271030) is [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate is C[Si](C)(C)CCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is QQSMRJNYSZYJNF-WLDPWVQSSA-N. The full InChI is InChI=1S/C32H36O9Si/c1-42(2,3)20-19-37-32-26(33)28(41-31(36)24-17-11-6-12-18-24)27(40-30(35)23-15-9-5-10-16-23)25(39-32)21-38-29(34)22-13-7-4-8-14-22/h4-18,25-28,32-33H,19-21H2,1-3H3/t25-,26-,27+,28-,32-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 592.72 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102271030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).