[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate

C6H12O15S3 — CID 21158814

About [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate

[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 21158814) has the molecular formula C6H12O15S3 and a molecular weight of 420.35 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 21158814
• Molecular Formula: C6H12O15S3
• Molecular Weight: 420.35 g/mol
• Exact Mass: 419.93
• IUPAC Name: [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: O=S(=O)(O)OC[C@@H]1O[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C6H12O15S3/c7-3-2(1-18-22(9,10)11)19-6(8)5(21-24(15,16)17)4(3)20-23(12,13)14/h2-8H,1H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t2-,3+,4+,5-,6+/m0/s1
• InChIKey: GRHWGVDHRAZFMQ-SXUWKVJYSA-N
• XLogP: -3.74
• TPSA: 240.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.35
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate (CID 21158814) is [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate is O=S(=O)(O)OC[C@@H]1O[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is GRHWGVDHRAZFMQ-SXUWKVJYSA-N. The full InChI is InChI=1S/C6H12O15S3/c7-3-2(1-18-22(9,10)11)19-6(8)5(21-24(15,16)17)4(3)20-23(12,13)14/h2-8H,1H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t2-,3+,4+,5-,6+/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate?

[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 420.35 g/mol, XLogP of -3.74, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 21158814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).