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

C21H20O4 — CID 90706760

IUPAC(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione
SMILESC[C@@H](C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C21H20O4/c1-14(16-10-6-3-7-11-16)19(22)18-20(23)17(25-21(18)24)13-12-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18?/m1/s1
InChIKeyMQHRSXHWGBHSQD-NAVMLSPISA-N
MW336.39 g/mol
LogP3.10
Rot. Bonds6

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

(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione (PubChem CID 90706760) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione
PubChem CID90706760
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione
SMILESC[C@@H](C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C21H20O4/c1-14(16-10-6-3-7-11-16)19(22)18-20(23)17(25-21(18)24)13-12-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18?/m1/s1
InChIKeyMQHRSXHWGBHSQD-NAVMLSPISA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate
CID 91137559
5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione
CID 11185843
(5R)-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]-5-(2-phenylethyl)pyrrolidine-2,4-dione
CID 91527302
3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 72766871
methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate
CID 91564122
3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69136159
(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69136162
(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one
CID 69134482
3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione
CID 173142300
(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
CID 134988727
(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione
CID 7307944

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione?
The IUPAC name of (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione (CID 90706760) is (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione.
What is the SMILES notation for (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione?
The canonical SMILES for (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione is C[C@@H](C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione?
The InChIKey is MQHRSXHWGBHSQD-NAVMLSPISA-N. The full InChI is InChI=1S/C21H20O4/c1-14(16-10-6-3-7-11-16)19(22)18-20(23)17(25-21(18)24)13-12-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18?/m1/s1.
What are the key properties of (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione?
(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione has a molecular weight of 336.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione is sourced from PubChem (CID 90706760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).