[(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate

C28H28O5 — CID 174151369

IUPAC[(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C28H28O5/c1-2-24-23(19-18-20-12-6-3-7-13-20)25(32-26(29)21-14-8-4-9-15-21)28(31-24)33-27(30)22-16-10-5-11-17-22/h3-17,23-25,28H,2,18-19H2,1H3/t23-,24+,25?,28+/m0/s1
InChIKeyDESBAWMSPPBGFT-SCYSLHADSA-N
MW444.53 g/mol
LogP5.45
Rot. Bonds8

About [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate

[(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate (PubChem CID 174151369) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate
PubChem CID174151369
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name[(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C28H28O5/c1-2-24-23(19-18-20-12-6-3-7-13-20)25(32-26(29)21-14-8-4-9-15-21)28(31-24)33-27(30)22-16-10-5-11-17-22/h3-17,23-25,28H,2,18-19H2,1H3/t23-,24+,25?,28+/m0/s1
InChIKeyDESBAWMSPPBGFT-SCYSLHADSA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate
CID 174151409
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
CID 88548426
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate (CID 174151369) is [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate is CC[C@H]1O[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1CCc1ccccc1.
What is the InChIKey of [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate?
The InChIKey is DESBAWMSPPBGFT-SCYSLHADSA-N. The full InChI is InChI=1S/C28H28O5/c1-2-24-23(19-18-20-12-6-3-7-13-20)25(32-26(29)21-14-8-4-9-15-21)28(31-24)33-27(30)22-16-10-5-11-17-22/h3-17,23-25,28H,2,18-19H2,1H3/t23-,24+,25?,28+/m0/s1.
What are the key properties of [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate?
[(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate has a molecular weight of 444.53 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 174151369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).