[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C33H58O10 — CID 138229411

About [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138229411) has the molecular formula C33H58O10 and a molecular weight of 614.82 g/mol. Its IUPAC name is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138229411
• Molecular Formula: C33H58O10
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.40
• IUPAC Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C33H58O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(36)42-26(24-40-28(35)4-2)25-41-33-32(39)31(38)30(37)27(23-34)43-33/h9-10,12-13,26-27,30-34,37-39H,3-8,11,14-25H2,1-2H3/b10-9-,13-12-
• InChIKey: OOTGHVCQQKWVTL-UTJQPWESSA-N
• XLogP: 4.65
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138229411) is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is OOTGHVCQQKWVTL-UTJQPWESSA-N. The full InChI is InChI=1S/C33H58O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(36)42-26(24-40-28(35)4-2)25-41-33-32(39)31(38)30(37)27(23-34)43-33/h9-10,12-13,26-27,30-34,37-39H,3-8,11,14-25H2,1-2H3/b10-9-,13-12-.

What are the key properties of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 614.82 g/mol, XLogP of 4.65, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138229411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).