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

C27H24O9 — CID 90941981

IUPAC[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)O[C@H]1[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O9/c28-16-20(33-24(29)17-10-4-1-5-11-17)21-22(35-25(30)18-12-6-2-7-13-18)23(27(32)34-21)36-26(31)19-14-8-3-9-15-19/h1-15,20-23,27-28,32H,16H2/t20-,21+,22+,23-,27-/m1/s1
InChIKeyNQTYGIARPRTLFD-DHADCPQOSA-N
MW492.48 g/mol
LogP2.37
Rot. Bonds8

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

[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate (PubChem CID 90941981) has the molecular formula C27H24O9 and a molecular weight of 492.48 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
PubChem CID90941981
Molecular FormulaC27H24O9
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Name[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)O[C@H]1[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O9/c28-16-20(33-24(29)17-10-4-1-5-11-17)21-22(35-25(30)18-12-6-2-7-13-18)23(27(32)34-21)36-26(31)19-14-8-3-9-15-19/h1-15,20-23,27-28,32H,16H2/t20-,21+,22+,23-,27-/m1/s1
InChIKeyNQTYGIARPRTLFD-DHADCPQOSA-N
XLogP2.37
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate
CID 11045184
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
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CID 56631433
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate
CID 91122422

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate (CID 90941981) is [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)O[C@H]1[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate?
The InChIKey is NQTYGIARPRTLFD-DHADCPQOSA-N. The full InChI is InChI=1S/C27H24O9/c28-16-20(33-24(29)17-10-4-1-5-11-17)21-22(35-25(30)18-12-6-2-7-13-18)23(27(32)34-21)36-26(31)19-14-8-3-9-15-19/h1-15,20-23,27-28,32H,16H2/t20-,21+,22+,23-,27-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate?
[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate has a molecular weight of 492.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 90941981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).