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

C36H56O31S — CID 163164444

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

[(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 163164444) has the molecular formula C36H56O31S and a molecular weight of 1016.88 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• PubChem CID: 163164444
• Molecular Formula: C36H56O31S
• Molecular Weight: 1016.88 g/mol
• Exact Mass: 1016.25
• IUPAC Name: [(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES: O=S(=O)(O)O[C@@H]1[C@H](O[C@@H]2O[C@H]3CO[C@@H]([C@@H]2O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]2[C@H]3OC[C@@H]2O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5OC[C@@H]4O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H]5O)[C@@H]2O)[C@H]3O)O[C@@H]1CO
• InChI: InChI=1S/C36H56O31S/c37-1-7-13(40)26(16(43)31(49)56-7)64-34-19(46)28-22(11(60-34)5-54-28)62-33-18(45)27(14(41)8(2-38)57-33)65-35-20(47)29-23(12(61-35)6-55-29)63-36-21(48)30(24(9(3-39)58-36)67-68(50,51)52)66-32-17(44)25-15(42)10(59-32)4-53-25/h7-49H,1-6H2,(H,50,51,52)/t7-,8-,9-,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28+,29+,30-,31+,32+,33+,34+,35+,36+/m1/s1
• InChIKey: SEMFNPWFIUWKLK-RUAYVVOWSA-N
• XLogP: -11.14
• TPSA: 455.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.88
LogP ≤ 5	-11.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 163164444) is [(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

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

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

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

The InChIKey is SEMFNPWFIUWKLK-RUAYVVOWSA-N. The full InChI is InChI=1S/C36H56O31S/c37-1-7-13(40)26(16(43)31(49)56-7)64-34-19(46)28-22(11(60-34)5-54-28)62-33-18(45)27(14(41)8(2-38)57-33)65-35-20(47)29-23(12(61-35)6-55-29)63-36-21(48)30(24(9(3-39)58-36)67-68(50,51)52)66-32-17(44)25-15(42)10(59-32)4-53-25/h7-49H,1-6H2,(H,50,51,52)/t7-,8-,9-,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28+,29+,30-,31+,32+,33+,34+,35+,36+/m1/s1.

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

[(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 1016.88 g/mol, XLogP of -11.14, 15 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163164444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).