[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

C26H44O22 — CID 71217101

About [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 71217101) has the molecular formula C26H44O22 and a molecular weight of 708.62 g/mol. Its IUPAC name is [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
• PubChem CID: 71217101
• Molecular Formula: C26H44O22
• Molecular Weight: 708.62 g/mol
• Exact Mass: 708.23
• IUPAC Name: [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)OC1[C@@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(CO)O[C@H](O)C(O)[C@@H]3O)C(O)[C@@H]2O)OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)[C@H]1O
• InChI: InChI=1S/C26H44O22/c1-6(31)41-22-18(39)21(47-24-16(37)12(33)11(32)7(2-27)43-24)10(5-30)45-26(22)48-20-9(4-29)44-25(17(38)14(20)35)46-19-8(3-28)42-23(40)15(36)13(19)34/h7-30,32-40H,2-5H2,1H3/t7?,8?,9?,10?,11-,12-,13+,14+,15?,16?,17?,18-,19-,20-,21-,22?,23+,24-,25-,26-/m1/s1
• InChIKey: SOGOMKSLXHEPMA-BXEHNTIESA-N
• XLogP: -9.18
• TPSA: 353.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.62
LogP ≤ 5	-9.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (CID 71217101) is [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is CC(=O)OC1[C@@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(CO)O[C@H](O)C(O)[C@@H]3O)C(O)[C@@H]2O)OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)[C@H]1O.

What is the InChIKey of [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The InChIKey is SOGOMKSLXHEPMA-BXEHNTIESA-N. The full InChI is InChI=1S/C26H44O22/c1-6(31)41-22-18(39)21(47-24-16(37)12(33)11(32)7(2-27)43-24)10(5-30)45-26(22)48-20-9(4-29)44-25(17(38)14(20)35)46-19-8(3-28)42-23(40)15(36)13(19)34/h7-30,32-40H,2-5H2,1H3/t7?,8?,9?,10?,11-,12-,13+,14+,15?,16?,17?,18-,19-,20-,21-,22?,23+,24-,25-,26-/m1/s1.

What are the key properties of [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 708.62 g/mol, XLogP of -9.18, 11 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 71217101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).