2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H38O11 — CID 3364670

About 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 3364670) has the molecular formula C20H38O11 and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 3364670
• Molecular Formula: C20H38O11
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.24
• IUPAC Name: 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCC(O)CC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3
• InChIKey: IMFJFQAURAFEAH-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 3364670) is 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCC(O)CC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IMFJFQAURAFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3.

What are the key properties of 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.51 g/mol, XLogP of -2.28, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 3364670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).