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

C19H23ClO5 — CID 7321978

IUPACethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@@H](CC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClO5/c1-5-13(16(21)11-7-9-12(20)10-8-11)15-14(17(22)24-6-2)18(23)25-19(15,3)4/h7-10,13-15H,5-6H2,1-4H3/t13-,14-,15+/m1/s1
InChIKeyGYONFYNYMALABL-KFWWJZLASA-N
MW366.84 g/mol
LogP3.68
Rot. Bonds6

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

ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 7321978) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID7321978
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Nameethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@@H](CC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClO5/c1-5-13(16(21)11-7-9-12(20)10-8-11)15-14(17(22)24-6-2)18(23)25-19(15,3)4/h7-10,13-15H,5-6H2,1-4H3/t13-,14-,15+/m1/s1
InChIKeyGYONFYNYMALABL-KFWWJZLASA-N
XLogP3.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 53.68
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,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 7321978) is ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is CCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@@H](CC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is GYONFYNYMALABL-KFWWJZLASA-N. The full InChI is InChI=1S/C19H23ClO5/c1-5-13(16(21)11-7-9-12(20)10-8-11)15-14(17(22)24-6-2)18(23)25-19(15,3)4/h7-10,13-15H,5-6H2,1-4H3/t13-,14-,15+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 366.84 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 7321978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).