(3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one

C25H21BrO3 — CID 10863276

IUPAC(3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one
SMILESO=C(C[C@H]1[C@H](Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21BrO3/c26-20-13-11-17(12-14-20)15-22-21(16-23(27)18-7-3-1-4-8-18)24(29-25(22)28)19-9-5-2-6-10-19/h1-14,21-22,24H,15-16H2/t21-,22-,24+/m0/s1
InChIKeyCLQAEMGFPFUPLA-WPFOTENUSA-N
MW449.34 g/mol
LogP5.80
Rot. Bonds6

About (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one

(3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one (PubChem CID 10863276) has the molecular formula C25H21BrO3 and a molecular weight of 449.34 g/mol. Its IUPAC name is (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one
PubChem CID10863276
Molecular FormulaC25H21BrO3
Molecular Weight449.34 g/mol
Exact Mass448.07
IUPAC Name(3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one
SMILESO=C(C[C@H]1[C@H](Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21BrO3/c26-20-13-11-17(12-14-20)15-22-21(16-23(27)18-7-3-1-4-8-18)24(29-25(22)28)19-9-5-2-6-10-19/h1-14,21-22,24H,15-16H2/t21-,22-,24+/m0/s1
InChIKeyCLQAEMGFPFUPLA-WPFOTENUSA-N
XLogP5.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one (CID 10863276) is (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one is O=C(C[C@H]1[C@H](Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one?
The InChIKey is CLQAEMGFPFUPLA-WPFOTENUSA-N. The full InChI is InChI=1S/C25H21BrO3/c26-20-13-11-17(12-14-20)15-22-21(16-23(27)18-7-3-1-4-8-18)24(29-25(22)28)19-9-5-2-6-10-19/h1-14,21-22,24H,15-16H2/t21-,22-,24+/m0/s1.
What are the key properties of (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one?
(3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one has a molecular weight of 449.34 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-[(4-bromophenyl)methyl]-4-phenacyl-5-phenyloxolan-2-one is sourced from PubChem (CID 10863276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).