[(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C25H23BrO5S — CID 24879798

About [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 24879798) has the molecular formula C25H23BrO5S and a molecular weight of 515.43 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 24879798
• Molecular Formula: C25H23BrO5S
• Molecular Weight: 515.43 g/mol
• Exact Mass: 514.04
• IUPAC Name: [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC[C@H]2O[C@H](c3ccc(Br)s3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H23BrO5S/c1-15-3-7-17(8-4-15)24(27)29-14-21-19(13-20(30-21)22-11-12-23(26)32-22)31-25(28)18-9-5-16(2)6-10-18/h3-12,19-21H,13-14H2,1-2H3/t19-,20-,21+/m0/s1
• InChIKey: YVOJKNBDTYCFFT-PCCBWWKXSA-N
• XLogP: 6.04
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 24879798) is [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@H](c3ccc(Br)s3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is YVOJKNBDTYCFFT-PCCBWWKXSA-N. The full InChI is InChI=1S/C25H23BrO5S/c1-15-3-7-17(8-4-15)24(27)29-14-21-19(13-20(30-21)22-11-12-23(26)32-22)31-25(28)18-9-5-16(2)6-10-18/h3-12,19-21H,13-14H2,1-2H3/t19-,20-,21+/m0/s1.

What are the key properties of [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 515.43 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 24879798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).