[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate

C21H24BrClO9 — CID 89287788

About [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate

[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate (PubChem CID 89287788) has the molecular formula C21H24BrClO9 and a molecular weight of 535.77 g/mol. Its IUPAC name is [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
• PubChem CID: 89287788
• Molecular Formula: C21H24BrClO9
• Molecular Weight: 535.77 g/mol
• Exact Mass: 534.03
• IUPAC Name: [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](c2ccc(Cl)c(CBr)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C21H24BrClO9/c1-10(24)28-9-17-19(29-11(2)25)21(31-13(4)27)20(30-12(3)26)18(32-17)14-5-6-16(23)15(7-14)8-22/h5-7,17-21H,8-9H2,1-4H3/t17?,18-,19?,20?,21?/m0/s1
• InChIKey: PFTXRJXOKDZKCP-ANSLWWGBSA-N
• XLogP: 3.03
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	3.03
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 [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate (CID 89287788) is [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](c2ccc(Cl)c(CBr)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate?

The InChIKey is PFTXRJXOKDZKCP-ANSLWWGBSA-N. The full InChI is InChI=1S/C21H24BrClO9/c1-10(24)28-9-17-19(29-11(2)25)21(31-13(4)27)20(30-12(3)26)18(32-17)14-5-6-16(23)15(7-14)8-22/h5-7,17-21H,8-9H2,1-4H3/t17?,18-,19?,20?,21?/m0/s1.

What are the key properties of [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate?

[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate has a molecular weight of 535.77 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 89287788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).