[2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C28H48O8 — CID 130467958

About [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 130467958) has the molecular formula C28H48O8 and a molecular weight of 512.68 g/mol. Its IUPAC name is [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 130467958
• Molecular Formula: C28H48O8
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.33
• IUPAC Name: [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H48O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30)34-20-22(2)21-35-28-27(33)26(32)25(31)23(19-29)36-28/h4-5,7-8,10-11,22-23,25-29,31-33H,3,6,9,12-21H2,1-2H3/b5-4-,8-7-,11-10-/t22?,23-,25+,26+,27-,28-/m1/s1
• InChIKey: OJMCLZFTXUBXRB-PUEKSRTISA-N
• XLogP: 3.57
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 130467958) is [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is OJMCLZFTXUBXRB-PUEKSRTISA-N. The full InChI is InChI=1S/C28H48O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30)34-20-22(2)21-35-28-27(33)26(32)25(31)23(19-29)36-28/h4-5,7-8,10-11,22-23,25-29,31-33H,3,6,9,12-21H2,1-2H3/b5-4-,8-7-,11-10-/t22?,23-,25+,26+,27-,28-/m1/s1.

What are the key properties of [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 512.68 g/mol, XLogP of 3.57, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 130467958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).