(2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid

C35H56O6 — CID 160623618

About (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid

(2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid (PubChem CID 160623618) has the molecular formula C35H56O6 and a molecular weight of 572.83 g/mol. Its IUPAC name is (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid.

Molecular Properties

• Compound Name: (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid
• PubChem CID: 160623618
• Molecular Formula: C35H56O6
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.41
• IUPAC Name: (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid
• SMILES: CCCCC1CC[C@@H](OC(C/C=C(C)/C=C/C(O)C(C)/C=C/C(=O)O)C(C)CC)OC1/C=C/C(C)=C/CC(=O)CC
• InChI: InChI=1S/C35H56O6/c1-8-11-12-29-18-24-35(41-33(29)22-16-25(4)13-19-30(36)10-3)40-32(27(6)9-2)21-15-26(5)14-20-31(37)28(7)17-23-34(38)39/h13-17,20,22-23,27-29,31-33,35,37H,8-12,18-19,21,24H2,1-7H3,(H,38,39)/b20-14+,22-16+,23-17+,25-13+,26-15+/t27?,28?,29?,31?,32?,33?,35-/m0/s1
• InChIKey: RGZZOCFMWDYFNS-RWZXQFDVSA-N
• XLogP: 8.13
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid?

The IUPAC name of (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid (CID 160623618) is (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid.

What is the SMILES notation for (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid?

The canonical SMILES for (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid is CCCCC1CC[C@@H](OC(C/C=C(C)/C=C/C(O)C(C)/C=C/C(=O)O)C(C)CC)OC1/C=C/C(C)=C/CC(=O)CC.

What is the InChIKey of (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid?

The InChIKey is RGZZOCFMWDYFNS-RWZXQFDVSA-N. The full InChI is InChI=1S/C35H56O6/c1-8-11-12-29-18-24-35(41-33(29)22-16-25(4)13-19-30(36)10-3)40-32(27(6)9-2)21-15-26(5)14-20-31(37)28(7)17-23-34(38)39/h13-17,20,22-23,27-29,31-33,35,37H,8-12,18-19,21,24H2,1-7H3,(H,38,39)/b20-14+,22-16+,23-17+,25-13+,26-15+/t27?,28?,29?,31?,32?,33?,35-/m0/s1.

What are the key properties of (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid?

(2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid has a molecular weight of 572.83 g/mol, XLogP of 8.13, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,8E)-11-[(2S)-5-butyl-6-[(1E,3E)-3-methyl-6-oxoocta-1,3-dienyl]oxan-2-yl]oxy-5-hydroxy-4,8,12-trimethyltetradeca-2,6,8-trienoic acid is sourced from PubChem (CID 160623618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).