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

C14H23O12S- — CID 155624257

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

[(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate (PubChem CID 155624257) has the molecular formula C14H23O12S- and a molecular weight of 415.39 g/mol. Its IUPAC name is [(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate
• PubChem CID: 155624257
• Molecular Formula: C14H23O12S-
• Molecular Weight: 415.39 g/mol
• Exact Mass: 415.09
• IUPAC Name: [(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate
• SMILES: CO[C@H]1OC2COC([C@H]2O[C@@H]2OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](C)C2O)[C@@H]1O
• InChI: InChI=1S/C14H24O12S/c1-5-8(16)14(23-6(3-15)10(5)26-27(18,19)20)25-11-7-4-22-12(11)9(17)13(21-2)24-7/h5-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/t5-,6?,7?,8?,9+,10-,11+,12?,13+,14+/m1/s1
• InChIKey: KPQJGGQBDFPYDQ-LEOGATMASA-M
• XLogP: -2.94
• TPSA: 173.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.39
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate (CID 155624257) is [(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate.

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

The canonical SMILES for [(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate is CO[C@H]1OC2COC([C@H]2O[C@@H]2OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](C)C2O)[C@@H]1O.

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

The InChIKey is KPQJGGQBDFPYDQ-LEOGATMASA-M. The full InChI is InChI=1S/C14H24O12S/c1-5-8(16)14(23-6(3-15)10(5)26-27(18,19)20)25-11-7-4-22-12(11)9(17)13(21-2)24-7/h5-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/t5-,6?,7?,8?,9+,10-,11+,12?,13+,14+/m1/s1.

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

[(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate has a molecular weight of 415.39 g/mol, XLogP of -2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6S)-5-hydroxy-6-[[(3S,4S,8S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-methyloxan-3-yl] sulfate is sourced from PubChem (CID 155624257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).