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

C22H27BrO11 — CID 139796412

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

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate (PubChem CID 139796412) has the molecular formula C22H27BrO11 and a molecular weight of 547.35 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
• PubChem CID: 139796412
• Molecular Formula: C22H27BrO11
• Molecular Weight: 547.35 g/mol
• Exact Mass: 546.07
• IUPAC Name: [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
• SMILES: COc1cc([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)cc1Br
• InChI: InChI=1S/C22H27BrO11/c1-10(24)30-9-18-20(31-11(2)25)22(33-13(4)27)21(32-12(3)26)19(34-18)14-7-17(29-6)15(23)8-16(14)28-5/h7-8,18-22H,9H2,1-6H3/t18-,19+,20+,21+,22+/m1/s1
• InChIKey: VZRWYMSBTCDXBA-FXTUREPZSA-N
• XLogP: 2.26
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.35
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate (CID 139796412) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate is COc1cc([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)cc1Br.

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

The InChIKey is VZRWYMSBTCDXBA-FXTUREPZSA-N. The full InChI is InChI=1S/C22H27BrO11/c1-10(24)30-9-18-20(31-11(2)25)22(33-13(4)27)21(32-12(3)26)19(34-18)14-7-17(29-6)15(23)8-16(14)28-5/h7-8,18-22H,9H2,1-6H3/t18-,19+,20+,21+,22+/m1/s1.

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

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate has a molecular weight of 547.35 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 139796412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).