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

C20H36O17S2-2 — CID 58623513

IUPAC[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate
SMILESCOC[C@H]1OC(C)(COS(=O)(=O)[O-])[C@H](COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H](O)C1O
InChIInChI=1S/C20H38O17S2/c1-19(9-21)18(35-38-37-36-25)11(5-29-3)15(22)14(33-19)8-31-6-12-16(23)17(24)13(7-30-4)34-20(12,2)10-32-39(26,27)28/h11-18,21-25H,5-10H2,1-4H3,(H,26,27,28)/p-2/t11-,12+,13+,14-,15?,16+,17?,18-,19?,20?/m0/s1
InChIKeyATHAXYAIKWPALF-SDQLHSTDSA-L
MW612.62 g/mol
LogP-3.43
Rot. Bonds16

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

[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate (PubChem CID 58623513) has the molecular formula C20H36O17S2-2 and a molecular weight of 612.62 g/mol. Its IUPAC name is [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate.

Molecular Properties

Compound Name[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate
PubChem CID58623513
Molecular FormulaC20H36O17S2-2
Molecular Weight612.62 g/mol
Exact Mass612.14
IUPAC Name[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate
SMILESCOC[C@H]1OC(C)(COS(=O)(=O)[O-])[C@H](COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H](O)C1O
InChIInChI=1S/C20H38O17S2/c1-19(9-21)18(35-38-37-36-25)11(5-29-3)15(22)14(33-19)8-31-6-12-16(23)17(24)13(7-30-4)34-20(12,2)10-32-39(26,27)28/h11-18,21-25H,5-10H2,1-4H3,(H,26,27,28)/p-2/t11-,12+,13+,14-,15?,16+,17?,18-,19?,20?/m0/s1
InChIKeyATHAXYAIKWPALF-SDQLHSTDSA-L
XLogP-3.43
TPSA244.25 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 5-3.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate?
The IUPAC name of [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate (CID 58623513) is [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate.
What is the SMILES notation for [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate?
The canonical SMILES for [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate is COC[C@H]1OC(C)(COS(=O)(=O)[O-])[C@H](COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H](O)C1O.
What is the InChIKey of [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate?
The InChIKey is ATHAXYAIKWPALF-SDQLHSTDSA-L. The full InChI is InChI=1S/C20H38O17S2/c1-19(9-21)18(35-38-37-36-25)11(5-29-3)15(22)14(33-19)8-31-6-12-16(23)17(24)13(7-30-4)34-20(12,2)10-32-39(26,27)28/h11-18,21-25H,5-10H2,1-4H3,(H,26,27,28)/p-2/t11-,12+,13+,14-,15?,16+,17?,18-,19?,20?/m0/s1.
What are the key properties of [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate?
[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate has a molecular weight of 612.62 g/mol, XLogP of -3.43, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl sulfate is sourced from PubChem (CID 58623513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).