(5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione

C21H20O5 — CID 90953314

IUPAC(5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESO=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H20O5/c22-16(13-15-9-5-2-6-10-15)19(23)18-20(24)17(26-21(18)25)12-11-14-7-3-1-4-8-14/h1-10,16-18,22H,11-13H2/t16-,17+,18?/m1/s1
InChIKeyFYFOXVZGATUOGB-DVKDBIPTSA-N
MW352.39 g/mol
LogP1.90
Rot. Bonds7

About (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione

(5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 90953314) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID90953314
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESO=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H20O5/c22-16(13-15-9-5-2-6-10-15)19(23)18-20(24)17(26-21(18)25)12-11-14-7-3-1-4-8-14/h1-10,16-18,22H,11-13H2/t16-,17+,18?/m1/s1
InChIKeyFYFOXVZGATUOGB-DVKDBIPTSA-N
XLogP1.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-Benzyl-4-phenyloxolane-2,3-dione
CID 226677
3-(4,5-Dioxo-3-phenyloxolan-2-yl)propanoic acid
CID 9878165
Methyl 2-(3-hydroxy-5-oxo-4-phenyl-tetrahydrofuran-2-yl)-2-phenyl-acetate
CID 86576531
ethyl (1R,5S)-3-hydroxy-4-methyl-2-oxo-1,5-diphenylcyclopent-3-ene-1-carboxylate
CID 102487170
(3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione
CID 54015113
(5R)-5-[(1S)-1,2-dihydroxy-3-phenylcyclopropyl]-3-hydroxyoxolane-2,4-dione
CID 56637638
[1-Oxo-1-(oxolan-3-yl)propan-2-yl] 2-(2,6-difluorophenyl)acetate
CID 140144938
2-Benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid
CID 142302768
4-[5-(3-Carboxy-3-phenylpropanoyl)oxy-4,5-dioxopentanoyl]oxy-4-oxo-2-phenylbutanoic acid
CID 91098392
ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
CID 101435706
3,8-Dibenzyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 102221380
cis-methyl (1R,5R)-3-hydroxy-3-methoxy-2-oxo-1,5-diphenylcyclopentane-1-carboxylate
CID 134873839

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione (CID 90953314) is (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione is O=C1O[C@@H](CCc2ccccc2)C(=O)C1C(=O)[C@H](O)Cc1ccccc1.
What is the InChIKey of (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is FYFOXVZGATUOGB-DVKDBIPTSA-N. The full InChI is InChI=1S/C21H20O5/c22-16(13-15-9-5-2-6-10-15)19(23)18-20(24)17(26-21(18)25)12-11-14-7-3-1-4-8-14/h1-10,16-18,22H,11-13H2/t16-,17+,18?/m1/s1.
What are the key properties of (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione?
(5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 352.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 90953314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).