2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane

C23H50O17 — CID 161109188

About 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane (PubChem CID 161109188) has the molecular formula C23H50O17 and a molecular weight of 598.64 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane
• PubChem CID: 161109188
• Molecular Formula: C23H50O17
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane
• SMILES: C.C.C.COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O
• InChI: InChI=1S/C14H26O11.C6H12O6.3CH4/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-12-6(4-16)23-13(22-2)9(19)8(12)18;7-1-2-3(8)4(9)5(10)6(11)12-2;;;/h5-20H,3-4H2,1-2H3;2-11H,1H2;3*1H4
• InChIKey: UJLVOZJWSAGXCX-UHFFFAOYSA-N
• XLogP: -5.40
• TPSA: 277.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane?

The IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane (CID 161109188) is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane.

What is the SMILES notation for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane?

The canonical SMILES for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane is C.C.C.COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.

What is the InChIKey of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane?

The InChIKey is UJLVOZJWSAGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O11.C6H12O6.3CH4/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-12-6(4-16)23-13(22-2)9(19)8(12)18;7-1-2-3(8)4(9)5(10)6(11)12-2;;;/h5-20H,3-4H2,1-2H3;2-11H,1H2;3*1H4.

What are the key properties of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane?

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane has a molecular weight of 598.64 g/mol, XLogP of -5.40, 7 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methane is sourced from PubChem (CID 161109188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).