[(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate

C28H27FO7S — CID 145042062

About [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate

[(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate (PubChem CID 145042062) has the molecular formula C28H27FO7S and a molecular weight of 526.58 g/mol. Its IUPAC name is [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
• PubChem CID: 145042062
• Molecular Formula: C28H27FO7S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.15
• IUPAC Name: [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@@H](OC(C)=O)[C@@H](O)C1=O
• InChI: InChI=1S/C28H27FO7S/c1-15-4-5-19(12-20(15)13-22-10-11-24(37-22)18-6-8-21(29)9-7-18)27-28(35-17(3)31)26(33)25(32)23(36-27)14-34-16(2)30/h4-12,23,26-28,33H,13-14H2,1-3H3/t23-,26+,27+,28+/m1/s1
• InChIKey: NOXBNFJZPOSCEC-OHXOMFROSA-N
• XLogP: 4.32
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate?

The IUPAC name of [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate (CID 145042062) is [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@@H](OC(C)=O)[C@@H](O)C1=O.

What is the InChIKey of [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate?

The InChIKey is NOXBNFJZPOSCEC-OHXOMFROSA-N. The full InChI is InChI=1S/C28H27FO7S/c1-15-4-5-19(12-20(15)13-22-10-11-24(37-22)18-6-8-21(29)9-7-18)27-28(35-17(3)31)26(33)25(32)23(36-27)14-34-16(2)30/h4-12,23,26-28,33H,13-14H2,1-3H3/t23-,26+,27+,28+/m1/s1.

What are the key properties of [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate?

[(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate has a molecular weight of 526.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 145042062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).