[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate

C20H36O12 — CID 23644334

About [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate

[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate (PubChem CID 23644334) has the molecular formula C20H36O12 and a molecular weight of 468.50 g/mol. Its IUPAC name is [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate
• PubChem CID: 23644334
• Molecular Formula: C20H36O12
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.22
• IUPAC Name: [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate
• SMILES: CCCCCCCC(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3
• InChIKey: AWSYOWHJNGZJGU-UHFFFAOYSA-N
• XLogP: -2.48
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate?

The IUPAC name of [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate (CID 23644334) is [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate.

What is the SMILES notation for [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate?

The canonical SMILES for [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate?

The InChIKey is AWSYOWHJNGZJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3.

What are the key properties of [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate?

[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate has a molecular weight of 468.50 g/mol, XLogP of -2.48, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate is sourced from PubChem (CID 23644334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).