[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate

C25H20O8 — CID 102284736

IUPAC[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
SMILESO=C(O[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C25H20O8/c26-19-20(30-21(27)16-10-4-1-5-11-16)25(32-23(29)18-14-8-3-9-15-18)33-24(19)31-22(28)17-12-6-2-7-13-17/h1-15,19-20,24-26H/t19-,20+,24+,25+/m1/s1
InChIKeyPOIADWAYRQEOMO-PXTBKIQTSA-N
MW448.43 g/mol
LogP2.97
Rot. Bonds6

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

[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate (PubChem CID 102284736) has the molecular formula C25H20O8 and a molecular weight of 448.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
PubChem CID102284736
Molecular FormulaC25H20O8
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Name[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
SMILESO=C(O[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C25H20O8/c26-19-20(30-21(27)16-10-4-1-5-11-16)25(32-23(29)18-14-8-3-9-15-18)33-24(19)31-22(28)17-12-6-2-7-13-17/h1-15,19-20,24-26H/t19-,20+,24+,25+/m1/s1
InChIKeyPOIADWAYRQEOMO-PXTBKIQTSA-N
XLogP2.97
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate (CID 102284736) is [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate is O=C(O[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate?
The InChIKey is POIADWAYRQEOMO-PXTBKIQTSA-N. The full InChI is InChI=1S/C25H20O8/c26-19-20(30-21(27)16-10-4-1-5-11-16)25(32-23(29)18-14-8-3-9-15-18)33-24(19)31-22(28)17-12-6-2-7-13-17/h1-15,19-20,24-26H/t19-,20+,24+,25+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate has a molecular weight of 448.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 102284736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).