[(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate

C13H22O14S2-2 — CID 59736167

About [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate

[(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate (PubChem CID 59736167) has the molecular formula C13H22O14S2-2 and a molecular weight of 466.44 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate
• PubChem CID: 59736167
• Molecular Formula: C13H22O14S2-2
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.05
• IUPAC Name: [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate
• SMILES: COC1OC(C)[C@H](O[C@@H]2OC[C@@H](C)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1O
• InChI: InChI=1S/C13H24O14S2/c1-5-4-23-13(11(7(5)14)27-29(19,20)21)25-9-6(2)24-12(22-3)8(15)10(9)26-28(16,17)18/h5-15H,4H2,1-3H3,(H,16,17,18)(H,19,20,21)/p-2/t5-,6?,7+,8+,9+,10+,11-,12?,13+/m1/s1
• InChIKey: JATIQNBCBVVDHQ-TWNXBYBVSA-L
• XLogP: -2.83
• TPSA: 210.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate?

The IUPAC name of [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate (CID 59736167) is [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate.

What is the SMILES notation for [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate?

The canonical SMILES for [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate is COC1OC(C)[C@H](O[C@@H]2OC[C@@H](C)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1O.

What is the InChIKey of [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate?

The InChIKey is JATIQNBCBVVDHQ-TWNXBYBVSA-L. The full InChI is InChI=1S/C13H24O14S2/c1-5-4-23-13(11(7(5)14)27-29(19,20)21)25-9-6(2)24-12(22-3)8(15)10(9)26-28(16,17)18/h5-15H,4H2,1-3H3,(H,16,17,18)(H,19,20,21)/p-2/t5-,6?,7+,8+,9+,10+,11-,12?,13+/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate?

[(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate has a molecular weight of 466.44 g/mol, XLogP of -2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-4-hydroxy-2-[(3S,4S,5S)-5-hydroxy-6-methoxy-2-methyl-4-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-3-yl] sulfate is sourced from PubChem (CID 59736167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).