[(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

C24H38O31S4 — CID 10147850

About [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

[(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 10147850) has the molecular formula C24H38O31S4 and a molecular weight of 950.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• PubChem CID: 10147850
• Molecular Formula: C24H38O31S4
• Molecular Weight: 950.81 g/mol
• Exact Mass: 950.03
• IUPAC Name: [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES: O=S(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@H](O[C@@H]2[C@@H]3OC[C@H]2O[C@H](O[C@H]2[C@@H](OS(=O)(=O)O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H]3OS(=O)(=O)O)O[C@@H]1CO
• InChI: InChI=1S/C24H38O31S4/c25-1-5-13(52-56(31,32)33)16(10(28)21(30)45-5)50-24-20(55-59(40,41)42)18-12(8(48-24)4-44-18)49-22-11(29)17(14(6(2-26)46-22)53-57(34,35)36)51-23-19(54-58(37,38)39)15-9(27)7(47-23)3-43-15/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t5-,6-,7-,8-,9+,10-,11-,12+,13+,14+,15+,16-,17-,18+,19-,20-,21?,22+,23-,24-/m1/s1
• InChIKey: QILNVJZKGZSQFJ-GCDDTEOQSA-N
• XLogP: -8.35
• TPSA: 458.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.81
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 10147850) is [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@H](O[C@@H]2[C@@H]3OC[C@H]2O[C@H](O[C@H]2[C@@H](OS(=O)(=O)O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H]3OS(=O)(=O)O)O[C@@H]1CO.

What is the InChIKey of [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The InChIKey is QILNVJZKGZSQFJ-GCDDTEOQSA-N. The full InChI is InChI=1S/C24H38O31S4/c25-1-5-13(52-56(31,32)33)16(10(28)21(30)45-5)50-24-20(55-59(40,41)42)18-12(8(48-24)4-44-18)49-22-11(29)17(14(6(2-26)46-22)53-57(34,35)36)51-23-19(54-58(37,38)39)15-9(27)7(47-23)3-43-15/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t5-,6-,7-,8-,9+,10-,11-,12+,13+,14+,15+,16-,17-,18+,19-,20-,21?,22+,23-,24-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

[(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 950.81 g/mol, XLogP of -8.35, 16 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 10147850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).