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

C20H32O11 — CID 12003172

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate (PubChem CID 12003172) has the molecular formula C20H32O11 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate
• PubChem CID: 12003172
• Molecular Formula: C20H32O11
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.19
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCCC(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H32O11/c1-11(21)8-6-7-9-26-20-19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)16(31-20)10-27-12(2)22/h11,16-21H,6-10H2,1-5H3/t11?,16-,17-,18+,19-,20-/m1/s1
• InChIKey: IEXVGJNYTBKEHG-TWSSRQJUSA-N
• XLogP: 0.64
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate (CID 12003172) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is IEXVGJNYTBKEHG-TWSSRQJUSA-N. The full InChI is InChI=1S/C20H32O11/c1-11(21)8-6-7-9-26-20-19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)16(31-20)10-27-12(2)22/h11,16-21H,6-10H2,1-5H3/t11?,16-,17-,18+,19-,20-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate has a molecular weight of 448.47 g/mol, XLogP of 0.64, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 12003172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).