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

C14H24O15S-2 — CID 165377887

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

[(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate (PubChem CID 165377887) has the molecular formula C14H24O15S-2 and a molecular weight of 464.40 g/mol. Its IUPAC name is [(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: [(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate
• PubChem CID: 165377887
• Molecular Formula: C14H24O15S-2
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.08
• IUPAC Name: [(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate
• SMILES: CO[C@H]1OC(COS(=O)(=O)[O-])[C@H](OC2OC(CO)[C@H](O)C(C)[C@@H]2O)C(O)[C@@H]1OO[O-]
• InChI: InChI=1S/C14H26O15S/c1-5-8(16)6(3-15)25-13(9(5)17)27-11-7(4-24-30(20,21)22)26-14(23-2)12(10(11)18)28-29-19/h5-19H,3-4H2,1-2H3,(H,20,21,22)/p-2/t5?,6?,7?,8-,9+,10?,11+,12+,13?,14+/m1/s1
• InChIKey: JTFAEJBOEAIVQT-ZSZRIILRSA-L
• XLogP: -4.75
• TPSA: 225.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate (CID 165377887) is [(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate.

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

The canonical SMILES for [(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate is CO[C@H]1OC(COS(=O)(=O)[O-])[C@H](OC2OC(CO)[C@H](O)C(C)[C@@H]2O)C(O)[C@@H]1OO[O-].

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

The InChIKey is JTFAEJBOEAIVQT-ZSZRIILRSA-L. The full InChI is InChI=1S/C14H26O15S/c1-5-8(16)6(3-15)25-13(9(5)17)27-11-7(4-24-30(20,21)22)26-14(23-2)12(10(11)18)28-29-19/h5-19H,3-4H2,1-2H3,(H,20,21,22)/p-2/t5?,6?,7?,8-,9+,10?,11+,12+,13?,14+/m1/s1.

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

[(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate has a molecular weight of 464.40 g/mol, XLogP of -4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 165377887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).