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

C22H28O11 — CID 10389878

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 10389878) has the molecular formula C22H28O11 and a molecular weight of 468.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
• PubChem CID: 10389878
• Molecular Formula: C22H28O11
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.16
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
• SMILES: CCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C22H28O11/c1-6-27-16-7-9-17(10-8-16)32-22-21(31-15(5)26)20(30-14(4)25)19(29-13(3)24)18(33-22)11-28-12(2)23/h7-10,18-22H,6,11H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: SSALOUVJWMPLFY-QMCAAQAGSA-N
• XLogP: 1.55
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	1.55
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,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate (CID 10389878) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate is CCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.

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

The InChIKey is SSALOUVJWMPLFY-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H28O11/c1-6-27-16-7-9-17(10-8-16)32-22-21(31-15(5)26)20(30-14(4)25)19(29-13(3)24)18(33-22)11-28-12(2)23/h7-10,18-22H,6,11H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 468.46 g/mol, XLogP of 1.55, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10389878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).