[(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate

C19H32O16S2-2 — CID 59984026

IUPAC[(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate
SMILESCOC[C@H]1OC2COC([C@H]2COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H]1OS(=O)(=O)[O-]
InChIInChI=1S/C19H34O16S2/c1-19(9-20)18(32-36-35-34-22)11(4-26-2)15(21)13(31-19)7-28-5-10-12-8-29-16(10)17(33-37(23,24)25)14(30-12)6-27-3/h10-18,20-22H,4-9H2,1-3H3,(H,23,24,25)/p-2/t10-,11-,12?,13-,14+,15?,16?,17+,18-,19?/m0/s1
InChIKeyZEMAQLXXCVJTMF-ZANVJDFQSA-L
MW580.58 g/mol
LogP-2.78
Rot. Bonds15

About [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate

[(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate (PubChem CID 59984026) has the molecular formula C19H32O16S2-2 and a molecular weight of 580.58 g/mol. Its IUPAC name is [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate.

Molecular Properties

Compound Name[(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate
PubChem CID59984026
Molecular FormulaC19H32O16S2-2
Molecular Weight580.58 g/mol
Exact Mass580.11
IUPAC Name[(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate
SMILESCOC[C@H]1OC2COC([C@H]2COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H]1OS(=O)(=O)[O-]
InChIInChI=1S/C19H34O16S2/c1-19(9-20)18(32-36-35-34-22)11(4-26-2)15(21)13(31-19)7-28-5-10-12-8-29-16(10)17(33-37(23,24)25)14(30-12)6-27-3/h10-18,20-22H,4-9H2,1-3H3,(H,23,24,25)/p-2/t10-,11-,12?,13-,14+,15?,16?,17+,18-,19?/m0/s1
InChIKeyZEMAQLXXCVJTMF-ZANVJDFQSA-L
XLogP-2.78
TPSA213.02 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 5-2.78
H-Bond Donors ≤ 52
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,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate?
The IUPAC name of [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate (CID 59984026) is [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate.
What is the SMILES notation for [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate?
The canonical SMILES for [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate is COC[C@H]1OC2COC([C@H]2COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H]1OS(=O)(=O)[O-].
What is the InChIKey of [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate?
The InChIKey is ZEMAQLXXCVJTMF-ZANVJDFQSA-L. The full InChI is InChI=1S/C19H34O16S2/c1-19(9-20)18(32-36-35-34-22)11(4-26-2)15(21)13(31-19)7-28-5-10-12-8-29-16(10)17(33-37(23,24)25)14(30-12)6-27-3/h10-18,20-22H,4-9H2,1-3H3,(H,23,24,25)/p-2/t10-,11-,12?,13-,14+,15?,16?,17+,18-,19?/m0/s1.
What are the key properties of [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate?
[(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate has a molecular weight of 580.58 g/mol, XLogP of -2.78, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-yl] sulfate is sourced from PubChem (CID 59984026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).