methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate

C21H25BrO9 — CID 132937772

About methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate

methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate (PubChem CID 132937772) has the molecular formula C21H25BrO9 and a molecular weight of 501.33 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate
• PubChem CID: 132937772
• Molecular Formula: C21H25BrO9
• Molecular Weight: 501.33 g/mol
• Exact Mass: 500.07
• IUPAC Name: methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Cc2ccc(CBr)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H25BrO9/c1-11(23)28-17-16(9-14-5-7-15(10-22)8-6-14)31-20(21(26)27-4)19(30-13(3)25)18(17)29-12(2)24/h5-8,16-20H,9-10H2,1-4H3/t16-,17-,18+,19-,20-/m0/s1
• InChIKey: QKFLQTIQEZBAAA-KNJMJIDISA-N
• XLogP: 1.86
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.33
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate (CID 132937772) is methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Cc2ccc(CBr)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate?

The InChIKey is QKFLQTIQEZBAAA-KNJMJIDISA-N. The full InChI is InChI=1S/C21H25BrO9/c1-11(23)28-17-16(9-14-5-7-15(10-22)8-6-14)31-20(21(26)27-4)19(30-13(3)25)18(17)29-12(2)24/h5-8,16-20H,9-10H2,1-4H3/t16-,17-,18+,19-,20-/m0/s1.

What are the key properties of methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate?

methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate has a molecular weight of 501.33 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[4-(bromomethyl)phenyl]methyl]oxane-2-carboxylate is sourced from PubChem (CID 132937772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).