[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate

C25H44O17S — CID 138404155

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate (PubChem CID 138404155) has the molecular formula C25H44O17S and a molecular weight of 648.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate
• PubChem CID: 138404155
• Molecular Formula: C25H44O17S
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.23
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate
• SMILES: CCC[C@@H](O)[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CC
• InChI: InChI=1S/C25H44O17S/c1-5-7-13(28)11(3)8-12(4)23(33)40-20-18(31)15(10-27)38-25(22(20)39-16(29)6-2)41-24-21(42-43(34,35)36)19(32)17(30)14(9-26)37-24/h11-15,17-22,24-28,30-32H,5-10H2,1-4H3,(H,34,35,36)/t11-,12+,13-,14-,15-,17-,18-,19+,20+,21-,22-,24-,25-/m1/s1
• InChIKey: ZCCZSPXIVMPFTI-DDLPGTCYSA-N
• XLogP: -2.23
• TPSA: 265.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate (CID 138404155) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate is CCC[C@@H](O)[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate?

The InChIKey is ZCCZSPXIVMPFTI-DDLPGTCYSA-N. The full InChI is InChI=1S/C25H44O17S/c1-5-7-13(28)11(3)8-12(4)23(33)40-20-18(31)15(10-27)38-25(22(20)39-16(29)6-2)41-24-21(42-43(34,35)36)19(32)17(30)14(9-26)37-24/h11-15,17-22,24-28,30-32H,5-10H2,1-4H3,(H,34,35,36)/t11-,12+,13-,14-,15-,17-,18-,19+,20+,21-,22-,24-,25-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate?

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate has a molecular weight of 648.68 g/mol, XLogP of -2.23, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-propanoyloxyoxan-4-yl] (2S,4R,5R)-5-hydroxy-2,4-dimethyloctanoate is sourced from PubChem (CID 138404155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).