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

C12H21O11- — CID 21121205

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

(3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate (PubChem CID 21121205) has the molecular formula C12H21O11- and a molecular weight of 341.29 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate.

Molecular Properties

• Compound Name: (3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate
• PubChem CID: 21121205
• Molecular Formula: C12H21O11-
• Molecular Weight: 341.29 g/mol
• Exact Mass: 341.11
• IUPAC Name: (3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate
• SMILES: [O-]C1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C12H21O11/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/h3-19H,1-2H2/q-1/t3-,4-,5+,6-,7+,8+,9+,10+,11?,12?/m1/s1
• InChIKey: UENUVJPBHLPAEW-MQGUSSAESA-N
• XLogP: -6.03
• TPSA: 192.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	341.29
LogP ≤ 5	-6.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate (CID 21121205) is (3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate.

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

The canonical SMILES for (3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate is [O-]C1O[C@H](CO)[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,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate?

The InChIKey is UENUVJPBHLPAEW-MQGUSSAESA-N. The full InChI is InChI=1S/C12H21O11/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/h3-19H,1-2H2/q-1/t3-,4-,5+,6-,7+,8+,9+,10+,11?,12?/m1/s1.

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

(3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate has a molecular weight of 341.29 g/mol, XLogP of -6.03, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate is sourced from PubChem (CID 21121205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).