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

C12H22O14S — CID 101221166

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

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate (PubChem CID 101221166) has the molecular formula C12H22O14S and a molecular weight of 422.36 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 101221166
• Molecular Formula: C12H22O14S
• Molecular Weight: 422.36 g/mol
• Exact Mass: 422.07
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate
• SMILES: O=S(=O)(O)O[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C12H22O14S/c13-1-3-5(15)6(16)10(26-27(20,21)22)12(24-3)25-9-4(2-14)23-11(19)8(18)7(9)17/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6+,7-,8-,9+,10-,11+,12+/m1/s1
• InChIKey: RUUIOLVDWYFRBH-CHMPYJJWSA-N
• XLogP: -5.57
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	422.36
LogP ≤ 5	-5.57
H-Bond Donors ≤ 5	8
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 [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate (CID 101221166) is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate.

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

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

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

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

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

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate has a molecular weight of 422.36 g/mol, XLogP of -5.57, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 101221166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).