[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate

C28H22O8 — CID 162666015

IUPAC[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
SMILESO=C1C=C[C@@H](OC(=O)c2ccccc2)[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C28H22O8/c29-24-17-16-22(34-27(31)20-12-6-2-7-13-20)25(36-24)23(35-28(32)21-14-8-3-9-15-21)18-33-26(30)19-10-4-1-5-11-19/h1-17,22-23,25H,18H2/t22-,23-,25+/m1/s1
InChIKeyAFLWQVWBQPYHMH-OYRHQHFDSA-N
MW486.48 g/mol
LogP3.78
Rot. Bonds8

About [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate

[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate (PubChem CID 162666015) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
PubChem CID162666015
Molecular FormulaC28H22O8
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Name[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
SMILESO=C1C=C[C@@H](OC(=O)c2ccccc2)[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C28H22O8/c29-24-17-16-22(34-27(31)20-12-6-2-7-13-20)25(36-24)23(35-28(32)21-14-8-3-9-15-21)18-33-26(30)19-10-4-1-5-11-19/h1-17,22-23,25H,18H2/t22-,23-,25+/m1/s1
InChIKeyAFLWQVWBQPYHMH-OYRHQHFDSA-N
XLogP3.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate with MolForge

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Related Compounds

Benzyl Benzoate
CID 2345
Dicyclohexyl phthalate
CID 6777
Phenethyl Benzoate
CID 7194
Di-O-benzoyldiethylene glycol
CID 8437
Glyceryl tribenzoate
CID 61156
Propylene glycol dibenzoate
CID 517637
Cinnamyl benzoate
CID 5705112
Pentaerythrityl Tetrabenzoate
CID 20167
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Isopropyl Benzoate
CID 13654
Geranyl benzoate
CID 5353011
Neopentyl glycol dibenzoate
CID 20169

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate?
The IUPAC name of [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate (CID 162666015) is [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate.
What is the SMILES notation for [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate?
The canonical SMILES for [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate is O=C1C=C[C@@H](OC(=O)c2ccccc2)[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate?
The InChIKey is AFLWQVWBQPYHMH-OYRHQHFDSA-N. The full InChI is InChI=1S/C28H22O8/c29-24-17-16-22(34-27(31)20-12-6-2-7-13-20)25(36-24)23(35-28(32)21-14-8-3-9-15-21)18-33-26(30)19-10-4-1-5-11-19/h1-17,22-23,25H,18H2/t22-,23-,25+/m1/s1.
What are the key properties of [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate?
[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate has a molecular weight of 486.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate is sourced from PubChem (CID 162666015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).