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

C18H26Br2O10 — CID 67938140

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate (PubChem CID 67938140) has the molecular formula C18H26Br2O10 and a molecular weight of 562.20 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate
• PubChem CID: 67938140
• Molecular Formula: C18H26Br2O10
• Molecular Weight: 562.20 g/mol
• Exact Mass: 559.99
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCC(CBr)CBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H26Br2O10/c1-9(21)25-8-14-15(27-10(2)22)16(28-11(3)23)17(29-12(4)24)18(30-14)26-7-13(5-19)6-20/h13-18H,5-8H2,1-4H3/t14-,15-,16+,17-,18+/m1/s1
• InChIKey: VOVFBIDJDZOUDX-SFFUCWETSA-N
• XLogP: 1.49
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.20
LogP ≤ 5	1.49
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,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate (CID 67938140) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is VOVFBIDJDZOUDX-SFFUCWETSA-N. The full InChI is InChI=1S/C18H26Br2O10/c1-9(21)25-8-14-15(27-10(2)22)16(28-11(3)23)17(29-12(4)24)18(30-14)26-7-13(5-19)6-20/h13-18H,5-8H2,1-4H3/t14-,15-,16+,17-,18+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 562.20 g/mol, XLogP of 1.49, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67938140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).