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

C14H24O15S2 — CID 6850768

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

[5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate (PubChem CID 6850768) has the molecular formula C14H24O15S2 and a molecular weight of 496.47 g/mol. Its IUPAC name is [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate
• PubChem CID: 6850768
• Molecular Formula: C14H24O15S2
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.06
• IUPAC Name: [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate
• SMILES: COC1C(O)C(OC2C3CO[C@@H]2C(OS(=O)(=O)O)C(C)O3)OC(CO)C1OS(=O)(=O)O
• InChI: InChI=1S/C14H24O15S2/c1-5-9(28-30(17,18)19)13-10(7(25-5)4-24-13)27-14-8(16)12(23-2)11(6(3-15)26-14)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: JJITZMQLTCATFB-RODSZKOASA-N
• XLogP: -2.97
• 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	-2.97
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 [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate?

The IUPAC name of [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate (CID 6850768) is [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate.

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

The canonical SMILES for [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate is COC1C(O)C(OC2C3CO[C@@H]2C(OS(=O)(=O)O)C(C)O3)OC(CO)C1OS(=O)(=O)O.

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

The InChIKey is JJITZMQLTCATFB-RODSZKOASA-N. The full InChI is InChI=1S/C14H24O15S2/c1-5-9(28-30(17,18)19)13-10(7(25-5)4-24-13)27-14-8(16)12(23-2)11(6(3-15)26-14)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 [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate?

[5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 496.47 g/mol, XLogP of -2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-[[(5S)-3-methyl-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 6850768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).