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

C13H24O13S — CID 122626556

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

[(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 122626556) has the molecular formula C13H24O13S and a molecular weight of 420.39 g/mol. Its IUPAC name is [(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 122626556
• Molecular Formula: C13H24O13S
• Molecular Weight: 420.39 g/mol
• Exact Mass: 420.09
• IUPAC Name: [(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(CO)[C@H](O)C[C@@H]2O)C(O)C1O
• InChI: InChI=1S/C13H24O13S/c1-22-13-10(18)9(17)11(8(25-13)4-23-27(19,20)21)26-12-6(16)2-5(15)7(3-14)24-12/h5-18H,2-4H2,1H3,(H,19,20,21)/t5-,6+,7?,8+,9?,10?,11-,12+,13-/m1/s1
• InChIKey: ZUYNHJWPJVTRJR-DGEHFLPESA-N
• XLogP: -3.89
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate (CID 122626556) is [(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate.

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

The canonical SMILES for [(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate is CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(CO)[C@H](O)C[C@@H]2O)C(O)C1O.

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

The InChIKey is ZUYNHJWPJVTRJR-DGEHFLPESA-N. The full InChI is InChI=1S/C13H24O13S/c1-22-13-10(18)9(17)11(8(25-13)4-23-27(19,20)21)26-12-6(16)2-5(15)7(3-14)24-12/h5-18H,2-4H2,1H3,(H,19,20,21)/t5-,6+,7?,8+,9?,10?,11-,12+,13-/m1/s1.

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

[(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 420.39 g/mol, XLogP of -3.89, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 122626556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).