[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

C19H33O20S3-3 — CID 58623515

IUPAC[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESCOC[C@H]1OC(COS(=O)(=O)[O-])[C@H](COC[C@@H]2OC(C)(CO)[C@H](O)[C@@H](COC)C2OS(=O)(=O)[O-])[C@@H](O)C1OS(=O)(=O)[O-]
InChIInChI=1S/C19H36O20S3/c1-19(9-20)18(22)11(4-32-2)16(38-41(26,27)28)14(37-19)7-34-5-10-12(8-35-40(23,24)25)36-13(6-33-3)17(15(10)21)39-42(29,30)31/h10-18,20-22H,4-9H2,1-3H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)/p-3/t10-,11-,12?,13+,14-,15+,16?,17?,18+,19?/m0/s1
InChIKeyBOCKTTNNSFIJQS-BQHCFJFTSA-K
MW677.65 g/mol
LogP-4.67
Rot. Bonds16

About [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (PubChem CID 58623515) has the molecular formula C19H33O20S3-3 and a molecular weight of 677.65 g/mol. Its IUPAC name is [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.

Molecular Properties

Compound Name[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
PubChem CID58623515
Molecular FormulaC19H33O20S3-3
Molecular Weight677.65 g/mol
Exact Mass677.07
IUPAC Name[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESCOC[C@H]1OC(COS(=O)(=O)[O-])[C@H](COC[C@@H]2OC(C)(CO)[C@H](O)[C@@H](COC)C2OS(=O)(=O)[O-])[C@@H](O)C1OS(=O)(=O)[O-]
InChIInChI=1S/C19H36O20S3/c1-19(9-20)18(22)11(4-32-2)16(38-41(26,27)28)14(37-19)7-34-5-10-12(8-35-40(23,24)25)36-13(6-33-3)17(15(10)21)39-42(29,30)31/h10-18,20-22H,4-9H2,1-3H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)/p-3/t10-,11-,12?,13+,14-,15+,16?,17?,18+,19?/m0/s1
InChIKeyBOCKTTNNSFIJQS-BQHCFJFTSA-K
XLogP-4.67
TPSA306.13 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.65
LogP ≤ 5-4.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The IUPAC name of [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (CID 58623515) is [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.
What is the SMILES notation for [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The canonical SMILES for [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is COC[C@H]1OC(COS(=O)(=O)[O-])[C@H](COC[C@@H]2OC(C)(CO)[C@H](O)[C@@H](COC)C2OS(=O)(=O)[O-])[C@@H](O)C1OS(=O)(=O)[O-].
What is the InChIKey of [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The InChIKey is BOCKTTNNSFIJQS-BQHCFJFTSA-K. The full InChI is InChI=1S/C19H36O20S3/c1-19(9-20)18(22)11(4-32-2)16(38-41(26,27)28)14(37-19)7-34-5-10-12(8-35-40(23,24)25)36-13(6-33-3)17(15(10)21)39-42(29,30)31/h10-18,20-22H,4-9H2,1-3H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)/p-3/t10-,11-,12?,13+,14-,15+,16?,17?,18+,19?/m0/s1.
What are the key properties of [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate has a molecular weight of 677.65 g/mol, XLogP of -4.67, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfonatooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 58623515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).