[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate

C13H22O16S2 — CID 3083188

About [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate

[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate (PubChem CID 3083188) has the molecular formula C13H22O16S2 and a molecular weight of 498.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate
• PubChem CID: 3083188
• Molecular Formula: C13H22O16S2
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.03
• IUPAC Name: [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate
• SMILES: CO[C@H]1O[C@H]2CO[C@H](C2O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C13H22O16S2/c1-23-13-11(29-31(20,21)22)10-9(5(26-13)3-24-10)27-12-7(16)6(15)8(4(2-14)25-12)28-30(17,18)19/h4-16H,2-3H2,1H3,(H,17,18,19)(H,20,21,22)/t4-,5+,6-,7-,8+,9?,10-,11-,12+,13+/m1/s1
• InChIKey: RQSQFRLBUNIOPY-KDQKZGCVSA-N
• XLogP: -4.04
• TPSA: 234.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate (CID 3083188) is [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate is CO[C@H]1O[C@H]2CO[C@H](C2O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H]1OS(=O)(=O)O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate?

The InChIKey is RQSQFRLBUNIOPY-KDQKZGCVSA-N. The full InChI is InChI=1S/C13H22O16S2/c1-23-13-11(29-31(20,21)22)10-9(5(26-13)3-24-10)27-12-7(16)6(15)8(4(2-14)25-12)28-30(17,18)19/h4-16H,2-3H2,1H3,(H,17,18,19)(H,20,21,22)/t4-,5+,6-,7-,8+,9?,10-,11-,12+,13+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate?

[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 498.44 g/mol, XLogP of -4.04, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 3083188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).