2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

C18H34O11 — CID 130316725

About 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (PubChem CID 130316725) has the molecular formula C18H34O11 and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
• PubChem CID: 130316725
• Molecular Formula: C18H34O11
• Molecular Weight: 426.46 g/mol
• Exact Mass: 426.21
• IUPAC Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
• SMILES: CCC(C)(C)OC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C18H34O11/c1-5-18(2,3)29-17-13(24)11(22)15(9(7-20)27-17)28-16-12(23)10(21)14(25-4)8(6-19)26-16/h8-17,19-24H,5-7H2,1-4H3
• InChIKey: NWXJCHMTMXFENQ-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 167.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	426.46
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (CID 130316725) is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

What is the SMILES notation for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The canonical SMILES for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is CCC(C)(C)OC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O.

What is the InChIKey of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The InChIKey is NWXJCHMTMXFENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O11/c1-5-18(2,3)29-17-13(24)11(22)15(9(7-20)27-17)28-16-12(23)10(21)14(25-4)8(6-19)26-16/h8-17,19-24H,5-7H2,1-4H3.

What are the key properties of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol has a molecular weight of 426.46 g/mol, XLogP of -2.53, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 130316725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).