[(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate

C26H28O10 — CID 44603812

IUPAC[(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)(C)OC(C)=O
InChIInChI=1S/C26H28O10/c1-16(27)32-25-22(36-26(3,4)35-17(2)28)21(34-24(30)19-13-9-6-10-14-19)20(33-25)15-31-23(29)18-11-7-5-8-12-18/h5-14,20-22,25H,15H2,1-4H3/t20-,21+,22-,25-/m1/s1
InChIKeyNLYVMEPUOSWNIH-WTEVXDJOSA-N
MW500.50 g/mol
LogP3.04
Rot. Bonds9

About [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 44603812) has the molecular formula C26H28O10 and a molecular weight of 500.50 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID44603812
Molecular FormulaC26H28O10
Molecular Weight500.50 g/mol
Exact Mass500.17
IUPAC Name[(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)(C)OC(C)=O
InChIInChI=1S/C26H28O10/c1-16(27)32-25-22(36-26(3,4)35-17(2)28)21(34-24(30)19-13-9-6-10-14-19)20(33-25)15-31-23(29)18-11-7-5-8-12-18/h5-14,20-22,25H,15H2,1-4H3/t20-,21+,22-,25-/m1/s1
InChIKeyNLYVMEPUOSWNIH-WTEVXDJOSA-N
XLogP3.04
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(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,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate (CID 44603812) is [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)(C)OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is NLYVMEPUOSWNIH-WTEVXDJOSA-N. The full InChI is InChI=1S/C26H28O10/c1-16(27)32-25-22(36-26(3,4)35-17(2)28)21(34-24(30)19-13-9-6-10-14-19)20(33-25)15-31-23(29)18-11-7-5-8-12-18/h5-14,20-22,25H,15H2,1-4H3/t20-,21+,22-,25-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 500.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 44603812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).