(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid

C12H22O13S — CID 46842902

About (2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid

(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid (PubChem CID 46842902) has the molecular formula C12H22O13S and a molecular weight of 406.36 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid
• PubChem CID: 46842902
• Molecular Formula: C12H22O13S
• Molecular Weight: 406.36 g/mol
• Exact Mass: 406.08
• IUPAC Name: (2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid
• SMILES: O=S(=O)(O)[C@H]1[C@@H](O)[C@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
• InChI: InChI=1S/C12H22O13S/c13-1-3-5(15)10(26(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4+,5-,6+,7+,8+,9+,10-,11+,12-/m0/s1
• InChIKey: MVHHCOCKUFRYHJ-UYXQSHNKSA-N
• XLogP: -5.50
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	406.36
LogP ≤ 5	-5.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid (CID 46842902) is (2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid.

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

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

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

The InChIKey is MVHHCOCKUFRYHJ-UYXQSHNKSA-N. The full InChI is InChI=1S/C12H22O13S/c13-1-3-5(15)10(26(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4+,5-,6+,7+,8+,9+,10-,11+,12-/m0/s1.

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

(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid has a molecular weight of 406.36 g/mol, XLogP of -5.50, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-4-sulfonic acid is sourced from PubChem (CID 46842902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).