(2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid

C18H16O5 — CID 91500999

IUPAC(2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid
SMILESCC(=O)Oc1ccccc1C(=O)[C@](C)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H16O5/c1-12(19)23-15-11-7-6-10-14(15)16(20)18(2,17(21)22)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyYXSOWPMVHBJFIC-GOSISDBHSA-N
MW312.32 g/mol
LogP2.84
Rot. Bonds5

About (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid

(2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid (PubChem CID 91500999) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid
PubChem CID91500999
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid
SMILESCC(=O)Oc1ccccc1C(=O)[C@](C)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H16O5/c1-12(19)23-15-11-7-6-10-14(15)16(20)18(2,17(21)22)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyYXSOWPMVHBJFIC-GOSISDBHSA-N
XLogP2.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid?
The IUPAC name of (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid (CID 91500999) is (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid is CC(=O)Oc1ccccc1C(=O)[C@](C)(C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid?
The InChIKey is YXSOWPMVHBJFIC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16O5/c1-12(19)23-15-11-7-6-10-14(15)16(20)18(2,17(21)22)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,21,22)/t18-/m1/s1.
What are the key properties of (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid?
(2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid has a molecular weight of 312.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 91500999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).