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

C14H24O12S — CID 164776455

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

[(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate (PubChem CID 164776455) has the molecular formula C14H24O12S and a molecular weight of 416.40 g/mol. Its IUPAC name is [(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate
• PubChem CID: 164776455
• Molecular Formula: C14H24O12S
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.10
• IUPAC Name: [(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate
• SMILES: CO[C@H]1OC2COC([C@H]2O[C@@H]2OC(CO)[C@H](O)[C@H](C)C2O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C14H24O12S/c1-5-8(16)6(3-15)23-13(9(5)17)25-10-7-4-22-11(10)12(14(21-2)24-7)26-27(18,19)20/h5-17H,3-4H2,1-2H3,(H,18,19,20)/t5-,6?,7?,8+,9?,10-,11?,12-,13-,14-/m0/s1
• InChIKey: VCKBPQPEOAACDO-PGIVGLOHSA-N
• XLogP: -2.60
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate (CID 164776455) is [(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is VCKBPQPEOAACDO-PGIVGLOHSA-N. The full InChI is InChI=1S/C14H24O12S/c1-5-8(16)6(3-15)23-13(9(5)17)25-10-7-4-22-11(10)12(14(21-2)24-7)26-27(18,19)20/h5-17H,3-4H2,1-2H3,(H,18,19,20)/t5-,6?,7?,8+,9?,10-,11?,12-,13-,14-/m0/s1.

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

[(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate has a molecular weight of 416.40 g/mol, XLogP of -2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate is sourced from PubChem (CID 164776455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).