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

C22H26O11 — CID 41154427

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

[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate (PubChem CID 41154427) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
• PubChem CID: 41154427
• Molecular Formula: C22H26O11
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C22H26O11/c1-11(23)16-6-8-17(9-7-16)32-22-21(31-15(5)27)20(30-14(4)26)19(29-13(3)25)18(33-22)10-28-12(2)24/h6-9,18-22H,10H2,1-5H3/t18-,19+,20+,21-,22+/m0/s1
• InChIKey: DWFUJLNDNATWOD-AHJNKEMKSA-N
• XLogP: 1.35
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	1.35
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 [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate (CID 41154427) is [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is DWFUJLNDNATWOD-AHJNKEMKSA-N. The full InChI is InChI=1S/C22H26O11/c1-11(23)16-6-8-17(9-7-16)32-22-21(31-15(5)27)20(30-14(4)26)19(29-13(3)25)18(33-22)10-28-12(2)24/h6-9,18-22H,10H2,1-5H3/t18-,19+,20+,21-,22+/m0/s1.

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

[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 466.44 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 41154427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).