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

C12H22O11 — CID 68977357

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

(3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol (PubChem CID 68977357) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol.

Molecular Properties

• Compound Name: (3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
• PubChem CID: 68977357
• Molecular Formula: C12H22O11
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.12
• IUPAC Name: (3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
• SMILES: OC[C@H]1OC(O)[C@@H](O)[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9+,10+,11?,12?/m1/s1
• InChIKey: QIGJYVCQYDKYDW-LHYQPTJTSA-N
• XLogP: -5.40
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	342.30
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol (CID 68977357) is (3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol.

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

The canonical SMILES for (3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol is OC[C@H]1OC(O)[C@@H](O)[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O.

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

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

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

(3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol has a molecular weight of 342.30 g/mol, XLogP of -5.40, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol is sourced from PubChem (CID 68977357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).