ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

C23H23BrO5 — CID 51506589

IUPACethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)OC(C)(C)[C@H]1[C@H](C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H23BrO5/c1-4-28-21(26)18-19(23(2,3)29-22(18)27)17(14-8-6-5-7-9-14)20(25)15-10-12-16(24)13-11-15/h5-13,17-19H,4H2,1-3H3/t17-,18+,19+/m1/s1
InChIKeyHRTBRYMNZPESET-QYZOEREBSA-N
MW459.34 g/mol
LogP4.55
Rot. Bonds6

About ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 51506589) has the molecular formula C23H23BrO5 and a molecular weight of 459.34 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID51506589
Molecular FormulaC23H23BrO5
Molecular Weight459.34 g/mol
Exact Mass458.07
IUPAC Nameethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)OC(C)(C)[C@H]1[C@H](C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H23BrO5/c1-4-28-21(26)18-19(23(2,3)29-22(18)27)17(14-8-6-5-7-9-14)20(25)15-10-12-16(24)13-11-15/h5-13,17-19H,4H2,1-3H3/t17-,18+,19+/m1/s1
InChIKeyHRTBRYMNZPESET-QYZOEREBSA-N
XLogP4.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.55
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 (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 51506589) is ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is CCOC(=O)[C@H]1C(=O)OC(C)(C)[C@H]1[C@H](C(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is HRTBRYMNZPESET-QYZOEREBSA-N. The full InChI is InChI=1S/C23H23BrO5/c1-4-28-21(26)18-19(23(2,3)29-22(18)27)17(14-8-6-5-7-9-14)20(25)15-10-12-16(24)13-11-15/h5-13,17-19H,4H2,1-3H3/t17-,18+,19+/m1/s1.
What are the key properties of ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 51506589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).