ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

C20H26O5 — CID 98261507

IUPACethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1[C@H](C)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C20H26O5/c1-7-24-18(22)15-16(20(5,6)25-19(15)23)13(4)17(21)14-9-8-11(2)10-12(14)3/h8-10,13,15-16H,7H2,1-6H3/t13-,15+,16+/m0/s1
InChIKeyBMEYCXVAQSYVPR-NUEKZKHPSA-N
MW346.42 g/mol
LogP3.25
Rot. Bonds5

About ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 98261507) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID98261507
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Nameethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1[C@H](C)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C20H26O5/c1-7-24-18(22)15-16(20(5,6)25-19(15)23)13(4)17(21)14-9-8-11(2)10-12(14)3/h8-10,13,15-16H,7H2,1-6H3/t13-,15+,16+/m0/s1
InChIKeyBMEYCXVAQSYVPR-NUEKZKHPSA-N
XLogP3.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 98261507) is ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is CCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1[C@H](C)C(=O)c1ccc(C)cc1C.
What is the InChIKey of ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is BMEYCXVAQSYVPR-NUEKZKHPSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-24-18(22)15-16(20(5,6)25-19(15)23)13(4)17(21)14-9-8-11(2)10-12(14)3/h8-10,13,15-16H,7H2,1-6H3/t13-,15+,16+/m0/s1.
What are the key properties of ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 98261507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).