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

C20H38O17S2 — CID 58623514

IUPAC[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate
SMILESCOC[C@H]1OC(C)(COS(=O)(=O)O)[C@H](COC[C@@H]2OC(C)(CO)[C@@H](OSOOO)[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)/t11-,12+,13+,14-,15?,16+,17?,18-,19?,20?/m0/s1
InChIKeyATHAXYAIKWPALF-SDQLHSTDSA-N
MW614.64 g/mol
LogP-1.89
Rot. Bonds16

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

[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate (PubChem CID 58623514) has the molecular formula C20H38O17S2 and a molecular weight of 614.64 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-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate
PubChem CID58623514
Molecular FormulaC20H38O17S2
Molecular Weight614.64 g/mol
Exact Mass614.16
IUPAC Name[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate
SMILESCOC[C@H]1OC(C)(COS(=O)(=O)O)[C@H](COC[C@@H]2OC(C)(CO)[C@@H](OSOOO)[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)/t11-,12+,13+,14-,15?,16+,17?,18-,19?,20?/m0/s1
InChIKeyATHAXYAIKWPALF-SDQLHSTDSA-N
XLogP-1.89
TPSA238.59 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen 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-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate (CID 58623514) is [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen 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-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate is COC[C@H]1OC(C)(COS(=O)(=O)O)[C@H](COC[C@@H]2OC(C)(CO)[C@@H](OSOOO)[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-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate?
The InChIKey is ATHAXYAIKWPALF-SDQLHSTDSA-N. 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)/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-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate?
[(3R,4R,6R)-4,5-dihydroxy-3-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate has a molecular weight of 614.64 g/mol, XLogP of -1.89, 16 rotatable bonds, 6 hydrogen bond donors, and 17 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-(trioxidanylsulfanyloxy)oxan-2-yl]methoxymethyl]-6-(methoxymethyl)-2-methyloxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 58623514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).