[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate

C29H26O10 — CID 70023241

IUPAC[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
SMILESCC(=O)O[C@H]1O[C@H]([C@H](CO)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H26O10/c1-18(31)35-29-25(38-28(34)21-15-9-4-10-16-21)24(37-27(33)20-13-7-3-8-14-20)23(39-29)22(17-30)36-26(32)19-11-5-2-6-12-19/h2-16,22-25,29-30H,17H2,1H3/t22-,23+,24-,25+,29-/m0/s1
InChIKeyLONBWJBUEAXEMM-WDPBYUKPSA-N
MW534.52 g/mol
LogP2.94
Rot. Bonds9

About [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate

[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate (PubChem CID 70023241) has the molecular formula C29H26O10 and a molecular weight of 534.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
PubChem CID70023241
Molecular FormulaC29H26O10
Molecular Weight534.52 g/mol
Exact Mass534.15
IUPAC Name[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
SMILESCC(=O)O[C@H]1O[C@H]([C@H](CO)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H26O10/c1-18(31)35-29-25(38-28(34)21-15-9-4-10-16-21)24(37-27(33)20-13-7-3-8-14-20)23(39-29)22(17-30)36-26(32)19-11-5-2-6-12-19/h2-16,22-25,29-30H,17H2,1H3/t22-,23+,24-,25+,29-/m0/s1
InChIKeyLONBWJBUEAXEMM-WDPBYUKPSA-N
XLogP2.94
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 90941981
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-phosphonooxyoxolan-2-yl]ethyl] benzoate
CID 10055296
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163141966
[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate
CID 11045184

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate (CID 70023241) is [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate is CC(=O)O[C@H]1O[C@H]([C@H](CO)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate?
The InChIKey is LONBWJBUEAXEMM-WDPBYUKPSA-N. The full InChI is InChI=1S/C29H26O10/c1-18(31)35-29-25(38-28(34)21-15-9-4-10-16-21)24(37-27(33)20-13-7-3-8-14-20)23(39-29)22(17-30)36-26(32)19-11-5-2-6-12-19/h2-16,22-25,29-30H,17H2,1H3/t22-,23+,24-,25+,29-/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate has a molecular weight of 534.52 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 70023241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).