[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

C35H58O8 — CID 157002862

About [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (PubChem CID 157002862) has the molecular formula C35H58O8 and a molecular weight of 606.84 g/mol. Its IUPAC name is [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• PubChem CID: 157002862
• Molecular Formula: C35H58O8
• Molecular Weight: 606.84 g/mol
• Exact Mass: 606.41
• IUPAC Name: [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C35H58O8/c1-3-5-7-8-9-10-11-16-20-26-34(40)42-28-31(37)29-43-35(41)27-21-25-33(39)32(38)24-19-15-13-12-14-18-23-30(36)22-17-6-4-2/h6,12-15,17-19,23-24,30-33,36-39H,3-5,7-11,16,20-22,25-29H2,1-2H3/b14-12+,15-13-,17-6-,23-18+,24-19-/t30-,31-,32+,33+/m1/s1
• InChIKey: OAVKRZRVCBIRLT-DWXYPRBASA-N
• XLogP: 6.19
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	6.19
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The IUPAC name of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (CID 157002862) is [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The InChIKey is OAVKRZRVCBIRLT-DWXYPRBASA-N. The full InChI is InChI=1S/C35H58O8/c1-3-5-7-8-9-10-11-16-20-26-34(40)42-28-31(37)29-43-35(41)27-21-25-33(39)32(38)24-19-15-13-12-14-18-23-30(36)22-17-6-4-2/h6,12-15,17-19,23-24,30-33,36-39H,3-5,7-11,16,20-22,25-29H2,1-2H3/b14-12+,15-13-,17-6-,23-18+,24-19-/t30-,31-,32+,33+/m1/s1.

What are the key properties of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate has a molecular weight of 606.84 g/mol, XLogP of 6.19, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is sourced from PubChem (CID 157002862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).