(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate

C12H24O12 — CID 91872463

About (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate (PubChem CID 91872463) has the molecular formula C12H24O12 and a molecular weight of 360.31 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate
• PubChem CID: 91872463
• Molecular Formula: C12H24O12
• Molecular Weight: 360.31 g/mol
• Exact Mass: 360.13
• IUPAC Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate
• SMILES: O.OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H22O11.H2O/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12;/h3-20H,1-2H2;1H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+;/m1./s1
• InChIKey: WQUZRMGQKGHEDV-VJUYWJNDSA-N
• XLogP: -6.22
• TPSA: 221.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	360.31
LogP ≤ 5	-6.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate (CID 91872463) is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate.

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

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

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

The InChIKey is WQUZRMGQKGHEDV-VJUYWJNDSA-N. The full InChI is InChI=1S/C12H22O11.H2O/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12;/h3-20H,1-2H2;1H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+;/m1./s1.

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

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate has a molecular weight of 360.31 g/mol, XLogP of -6.22, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol;hydrate is sourced from PubChem (CID 91872463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).