2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol

C12H22O11 — CID 169435878

About 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol

2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol (PubChem CID 169435878) has the molecular formula C12H22O11 and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
• PubChem CID: 169435878
• Molecular Formula: C12H22O11
• Molecular Weight: 354.21 g/mol
• Exact Mass: 354.16
• IUPAC Name: 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
• SMILES: O[13CH2][13CH]1O[13CH](O[13CH]2[13CH]([13CH2]O)O[13CH](O)[13CH](O)[13CH]2O)[13CH](O)[13CH](O)[13CH]1O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
• InChIKey: GUBGYTABKSRVRQ-WCGVKTIYSA-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	354.21
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol (CID 169435878) is 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol is O[13CH2][13CH]1O[13CH](O[13CH]2[13CH]([13CH2]O)O[13CH](O)[13CH](O)[13CH]2O)[13CH](O)[13CH](O)[13CH]1O.

What is the InChIKey of 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol?

The InChIKey is GUBGYTABKSRVRQ-WCGVKTIYSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1.

What are the key properties of 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol?

2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol has a molecular weight of 354.21 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 2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol is sourced from PubChem (CID 169435878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).