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

C21H25BrO10 — CID 46848833

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 46848833) has the molecular formula C21H25BrO10 and a molecular weight of 517.33 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 46848833
• Molecular Formula: C21H25BrO10
• Molecular Weight: 517.33 g/mol
• Exact Mass: 516.06
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Oc2ccc(CBr)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H25BrO10/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-21H,9-10H2,1-4H3/t17-,18-,19+,20+,21+/m1/s1
• InChIKey: IPEBSJLEZQZZIH-MJCUULBUSA-N
• XLogP: 2.04
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.33
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate (CID 46848833) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2ccc(CBr)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is IPEBSJLEZQZZIH-MJCUULBUSA-N. The full InChI is InChI=1S/C21H25BrO10/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-21H,9-10H2,1-4H3/t17-,18-,19+,20+,21+/m1/s1.

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 517.33 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46848833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).