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

C14H24O15S2 — CID 101231952

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

[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate (PubChem CID 101231952) has the molecular formula C14H24O15S2 and a molecular weight of 496.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate
• PubChem CID: 101231952
• Molecular Formula: C14H24O15S2
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.06
• IUPAC Name: [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate
• SMILES: CO[C@H]1O[C@@H]2CO[C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](C)[C@H]2O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C14H24O15S2/c1-5-8(16)13(25-6(3-15)9(5)28-30(17,18)19)27-10-7-4-24-11(10)12(14(23-2)26-7)29-31(20,21)22/h5-16H,3-4H2,1-2H3,(H,17,18,19)(H,20,21,22)/t5-,6-,7-,8-,9-,10+,11+,12-,13+,14+/m1/s1
• InChIKey: ROCAQCLWQQFJOW-MSKDZHJNSA-N
• XLogP: -2.77
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate (CID 101231952) is [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate.

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

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

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

The InChIKey is ROCAQCLWQQFJOW-MSKDZHJNSA-N. The full InChI is InChI=1S/C14H24O15S2/c1-5-8(16)13(25-6(3-15)9(5)28-30(17,18)19)27-10-7-4-24-11(10)12(14(23-2)26-7)29-31(20,21)22/h5-16H,3-4H2,1-2H3,(H,17,18,19)(H,20,21,22)/t5-,6-,7-,8-,9-,10+,11+,12-,13+,14+/m1/s1.

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

[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate has a molecular weight of 496.47 g/mol, XLogP of -2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 101231952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).