[(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C15H28O19S2 — CID 91859915

About [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 91859915) has the molecular formula C15H28O19S2 and a molecular weight of 576.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 91859915
• Molecular Formula: C15H28O19S2
• Molecular Weight: 576.50 g/mol
• Exact Mass: 576.07
• IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: O=S(=O)(O)OC[C@H]1O[C@H](O[C@H]2[C@@H](OCC(O)CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C15H28O19S2/c16-1-5(18)3-29-15-13(10(21)8(19)6(2-17)31-15)33-14-11(22)12(34-36(26,27)28)9(20)7(32-14)4-30-35(23,24)25/h5-22H,1-4H2,(H,23,24,25)(H,26,27,28)/t5?,6-,7-,8-,9-,10+,11+,12+,13-,14-,15+/m1/s1
• InChIKey: UGSOCGUXWGCMHO-SQVUWVQGSA-N
• XLogP: -6.37
• TPSA: 305.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	-6.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 91859915) is [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC[C@H]1O[C@H](O[C@H]2[C@@H](OCC(O)CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is UGSOCGUXWGCMHO-SQVUWVQGSA-N. The full InChI is InChI=1S/C15H28O19S2/c16-1-5(18)3-29-15-13(10(21)8(19)6(2-17)31-15)33-14-11(22)12(34-36(26,27)28)9(20)7(32-14)4-30-35(23,24)25/h5-22H,1-4H2,(H,23,24,25)(H,26,27,28)/t5?,6-,7-,8-,9-,10+,11+,12+,13-,14-,15+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

[(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 576.50 g/mol, XLogP of -6.37, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 91859915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).