(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide

C28H43NO4 — CID 70432090

About (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide

(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide (PubChem CID 70432090) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide
• PubChem CID: 70432090
• Molecular Formula: C28H43NO4
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.32
• IUPAC Name: (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide
• SMILES: CCCCCCOC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)Nc2ccc(O)cc2)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C28H43NO4/c1-4-5-6-10-19-32-20-24-23(25-16-17-26(24)33-25)11-8-7-9-18-28(2,3)27(31)29-21-12-14-22(30)15-13-21/h7-8,12-15,23-26,30H,4-6,9-11,16-20H2,1-3H3,(H,29,31)/b8-7-/t23-,24+,25-,26+/m0/s1
• InChIKey: JJDXCJKIYQVJQB-VSERKGTESA-N
• XLogP: 6.47
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide?

The IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide (CID 70432090) is (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide.

What is the SMILES notation for (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide?

The canonical SMILES for (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide is CCCCCCOC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)Nc2ccc(O)cc2)[C@@H]2CC[C@H]1O2.

What is the InChIKey of (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide?

The InChIKey is JJDXCJKIYQVJQB-VSERKGTESA-N. The full InChI is InChI=1S/C28H43NO4/c1-4-5-6-10-19-32-20-24-23(25-16-17-26(24)33-25)11-8-7-9-18-28(2,3)27(31)29-21-12-14-22(30)15-13-21/h7-8,12-15,23-26,30H,4-6,9-11,16-20H2,1-3H3,(H,29,31)/b8-7-/t23-,24+,25-,26+/m0/s1.

What are the key properties of (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide?

(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide has a molecular weight of 457.66 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide is sourced from PubChem (CID 70432090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).