[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate

C21H20O8 — CID 70920419

IUPAC[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O
InChIInChI=1S/C21H20O8/c1-13(22)27-21-17(23)18(29-20(25)15-10-6-3-7-11-15)16(28-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21,23H,12H2,1H3/t16-,17?,18?,21-/m1/s1
InChIKeyKRMKYXZVYHBMSB-FRVUEHSBSA-N
MW400.38 g/mol
LogP1.72
Rot. Bonds6

About [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate

[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 70920419) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID70920419
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O
InChIInChI=1S/C21H20O8/c1-13(22)27-21-17(23)18(29-20(25)15-10-6-3-7-11-15)16(28-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21,23H,12H2,1H3/t16-,17?,18?,21-/m1/s1
InChIKeyKRMKYXZVYHBMSB-FRVUEHSBSA-N
XLogP1.72
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
CID 163702613
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(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,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate (CID 70920419) is [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O.
What is the InChIKey of [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is KRMKYXZVYHBMSB-FRVUEHSBSA-N. The full InChI is InChI=1S/C21H20O8/c1-13(22)27-21-17(23)18(29-20(25)15-10-6-3-7-11-15)16(28-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21,23H,12H2,1H3/t16-,17?,18?,21-/m1/s1.
What are the key properties of [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 400.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70920419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).