iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate

C25H35IO5 — CID 89085812

About iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate

iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate (PubChem CID 89085812) has the molecular formula C25H35IO5 and a molecular weight of 542.45 g/mol. Its IUPAC name is iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate.

Molecular Properties

• Compound Name: iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate
• PubChem CID: 89085812
• Molecular Formula: C25H35IO5
• Molecular Weight: 542.45 g/mol
• Exact Mass: 542.15
• IUPAC Name: iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate
• SMILES: CCCCC[C@H](O)[C@H](O)/C=C/C=C/c1ccccc1/C=C/[C@@H](O)CCCC(=O)OCI
• InChI: InChI=1S/C25H35IO5/c1-2-3-4-14-23(28)24(29)15-8-7-11-20-10-5-6-12-21(20)17-18-22(27)13-9-16-25(30)31-19-26/h5-8,10-12,15,17-18,22-24,27-29H,2-4,9,13-14,16,19H2,1H3/b11-7+,15-8+,18-17+/t22-,23-,24+/m0/s1
• InChIKey: WWMJRFFDAOCIOQ-CJUWQFBHSA-N
• XLogP: 5.04
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate?

The IUPAC name of iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate (CID 89085812) is iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate.

What is the SMILES notation for iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate?

The canonical SMILES for iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate is CCCCC[C@H](O)[C@H](O)/C=C/C=C/c1ccccc1/C=C/[C@@H](O)CCCC(=O)OCI.

What is the InChIKey of iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate?

The InChIKey is WWMJRFFDAOCIOQ-CJUWQFBHSA-N. The full InChI is InChI=1S/C25H35IO5/c1-2-3-4-14-23(28)24(29)15-8-7-11-20-10-5-6-12-21(20)17-18-22(27)13-9-16-25(30)31-19-26/h5-8,10-12,15,17-18,22-24,27-29H,2-4,9,13-14,16,19H2,1H3/b11-7+,15-8+,18-17+/t22-,23-,24+/m0/s1.

What are the key properties of iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate?

iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate has a molecular weight of 542.45 g/mol, XLogP of 5.04, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate is sourced from PubChem (CID 89085812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).