[(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C33H48O4 — CID 15024568

About [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 15024568) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 15024568
• Molecular Formula: C33H48O4
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.36
• IUPAC Name: [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC2=CCCCC2)O1
• InChI: InChI=1S/C33H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(35)36-28-30-25-26-31(34)32(37-30)27-29-22-19-18-20-23-29/h6-7,9-10,12-13,15-16,22,25-26,30,32H,2-5,8,11,14,17-21,23-24,27-28H2,1H3/b7-6-,10-9-,13-12-,16-15-/t30-,32+/m0/s1
• InChIKey: GXTFFJKXSRUXDU-GIPBFKBDSA-N
• XLogP: 8.46
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 15024568) is [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1C=CC(=O)[C@@H](CC2=CCCCC2)O1.

What is the InChIKey of [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is GXTFFJKXSRUXDU-GIPBFKBDSA-N. The full InChI is InChI=1S/C33H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(35)36-28-30-25-26-31(34)32(37-30)27-29-22-19-18-20-23-29/h6-7,9-10,12-13,15-16,22,25-26,30,32H,2-5,8,11,14,17-21,23-24,27-28H2,1H3/b7-6-,10-9-,13-12-,16-15-/t30-,32+/m0/s1.

What are the key properties of [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 508.74 g/mol, XLogP of 8.46, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 15024568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).