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

C19H36O20S3 — CID 58623516

IUPAC[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen 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)/t10-,11-,12?,13+,14-,15+,16?,17?,18+,19?/m0/s1
InChIKeyBOCKTTNNSFIJQS-BQHCFJFTSA-N
MW680.68 g/mol
LogP-3.64
Rot. Bonds16

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

[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 58623516) has the molecular formula C19H36O20S3 and a molecular weight of 680.68 g/mol. Its IUPAC name is [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
PubChem CID58623516
Molecular FormulaC19H36O20S3
Molecular Weight680.68 g/mol
Exact Mass680.10
IUPAC Name[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen 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)/t10-,11-,12?,13+,14-,15+,16?,17?,18+,19?/m0/s1
InChIKeyBOCKTTNNSFIJQS-BQHCFJFTSA-N
XLogP-3.64
TPSA297.64 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 5-3.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen 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-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate (CID 58623516) is [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen 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-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen 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-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate?
The InChIKey is BOCKTTNNSFIJQS-BQHCFJFTSA-N. 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)/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-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate?
[(2R,4R,5R)-4-hydroxy-5-[[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-3-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 680.68 g/mol, XLogP of -3.64, 16 rotatable bonds, 6 hydrogen bond donors, and 17 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-sulfooxyoxan-2-yl]methoxymethyl]-2-(methoxymethyl)-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 58623516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).