2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate

C33H56O14 — CID 73157033

About 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate

2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate (PubChem CID 73157033) has the molecular formula C33H56O14 and a molecular weight of 676.80 g/mol. Its IUPAC name is 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate
• PubChem CID: 73157033
• Molecular Formula: C33H56O14
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.37
• IUPAC Name: 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-20-22(45-33-31(42)29(40)27(38)24(19-35)47-33)21-44-32-30(41)28(39)26(37)23(18-34)46-32/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3
• InChIKey: ZUUWWIILVOPVBP-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate?

The IUPAC name of 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate (CID 73157033) is 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate.

What is the SMILES notation for 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate?

The canonical SMILES for 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate?

The InChIKey is ZUUWWIILVOPVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-20-22(45-33-31(42)29(40)27(38)24(19-35)47-33)21-44-32-30(41)28(39)26(37)23(18-34)46-32/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3.

What are the key properties of 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate?

2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate has a molecular weight of 676.80 g/mol, XLogP of 0.12, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate is sourced from PubChem (CID 73157033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).