[(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate

C21H24O6 — CID 155766264

IUPAC[(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(O)[C@H](O)[C@@H]1CCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O6/c22-19-17(11-12-25-13-15-7-3-1-4-8-15)18(27-21(19)24)14-26-20(23)16-9-5-2-6-10-16/h1-10,17-19,21-22,24H,11-14H2/t17-,18-,19-,21?/m1/s1
InChIKeyXEUBHYKGEBTWQU-OCQFDOBUSA-N
MW372.42 g/mol
LogP2.14
Rot. Bonds8

About [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate

[(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate (PubChem CID 155766264) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate
PubChem CID155766264
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(O)[C@H](O)[C@@H]1CCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O6/c22-19-17(11-12-25-13-15-7-3-1-4-8-15)18(27-21(19)24)14-26-20(23)16-9-5-2-6-10-16/h1-10,17-19,21-22,24H,11-14H2/t17-,18-,19-,21?/m1/s1
InChIKeyXEUBHYKGEBTWQU-OCQFDOBUSA-N
XLogP2.14
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate (CID 155766264) is [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(O)[C@H](O)[C@@H]1CCOCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate?
The InChIKey is XEUBHYKGEBTWQU-OCQFDOBUSA-N. The full InChI is InChI=1S/C21H24O6/c22-19-17(11-12-25-13-15-7-3-1-4-8-15)18(27-21(19)24)14-26-20(23)16-9-5-2-6-10-16/h1-10,17-19,21-22,24H,11-14H2/t17-,18-,19-,21?/m1/s1.
What are the key properties of [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate?
[(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 372.42 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4,5-dihydroxy-3-(2-phenylmethoxyethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 155766264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).