5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol

C26H37NO3 — CID 93187587

About 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol

5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol (PubChem CID 93187587) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol.

Molecular Properties

• Compound Name: 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
• PubChem CID: 93187587
• Molecular Formula: C26H37NO3
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.28
• IUPAC Name: 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
• SMILES: C=CCCC(O)(CCC=C)c1ccc(CN(Cc2ccccc2OC)[C@@H](C)CC)o1
• InChI: InChI=1S/C26H37NO3/c1-6-9-17-26(28,18-10-7-2)25-16-15-23(30-25)20-27(21(4)8-3)19-22-13-11-12-14-24(22)29-5/h6-7,11-16,21,28H,1-2,8-10,17-20H2,3-5H3/t21-/m0/s1
• InChIKey: GKBAIEKIPLIHPO-NRFANRHFSA-N
• XLogP: 6.21
• TPSA: 45.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?

The IUPAC name of 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol (CID 93187587) is 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol.

What is the SMILES notation for 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?

The canonical SMILES for 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol is C=CCCC(O)(CCC=C)c1ccc(CN(Cc2ccccc2OC)[C@@H](C)CC)o1.

What is the InChIKey of 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?

The InChIKey is GKBAIEKIPLIHPO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H37NO3/c1-6-9-17-26(28,18-10-7-2)25-16-15-23(30-25)20-27(21(4)8-3)19-22-13-11-12-14-24(22)29-5/h6-7,11-16,21,28H,1-2,8-10,17-20H2,3-5H3/t21-/m0/s1.

What are the key properties of 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?

5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol has a molecular weight of 411.59 g/mol, XLogP of 6.21, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol is sourced from PubChem (CID 93187587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).