[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate

C12H22O14S — CID 91848680

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate (PubChem CID 91848680) has the molecular formula C12H22O14S and a molecular weight of 422.36 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate
• PubChem CID: 91848680
• Molecular Formula: C12H22O14S
• Molecular Weight: 422.36 g/mol
• Exact Mass: 422.07
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate
• SMILES: O=S(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO
• InChI: InChI=1S/C12H22O14S/c13-1-3-5(15)6(16)9(19)12(24-3)26-27(21,22)25-10-4(2-14)23-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
• InChIKey: UHDMPLVJUZWLBN-QRZGKKJRSA-N
• XLogP: -6.14
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	422.36
LogP ≤ 5	-6.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate (CID 91848680) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate is O=S(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate?

The InChIKey is UHDMPLVJUZWLBN-QRZGKKJRSA-N. The full InChI is InChI=1S/C12H22O14S/c13-1-3-5(15)6(16)9(19)12(24-3)26-27(21,22)25-10-4(2-14)23-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate has a molecular weight of 422.36 g/mol, XLogP of -6.14, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 91848680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).