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

C23H41NO4 — CID 88661269

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

(Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide (PubChem CID 88661269) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
• PubChem CID: 88661269
• Molecular Formula: C23H41NO4
• Molecular Weight: 395.58 g/mol
• Exact Mass: 395.30
• IUPAC Name: (Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
• SMILES: CCCCCCOCC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)NO)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C23H41NO4/c1-4-5-6-10-16-27-17-14-19-18(20-12-13-21(19)28-20)11-8-7-9-15-23(2,3)22(25)24-26/h7-8,18-21,26H,4-6,9-17H2,1-3H3,(H,24,25)/b8-7-/t18-,19+,20-,21+/m0/s1
• InChIKey: JCOVCFFAYQDNSM-GEFQZONNSA-N
• XLogP: 5.03
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.58
LogP ≤ 5	5.03
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide (CID 88661269) is (Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide.

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

The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide is CCCCCCOCC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)NO)[C@@H]2CC[C@H]1O2.

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

The InChIKey is JCOVCFFAYQDNSM-GEFQZONNSA-N. The full InChI is InChI=1S/C23H41NO4/c1-4-5-6-10-16-27-17-14-19-18(20-12-13-21(19)28-20)11-8-7-9-15-23(2,3)22(25)24-26/h7-8,18-21,26H,4-6,9-17H2,1-3H3,(H,24,25)/b8-7-/t18-,19+,20-,21+/m0/s1.

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

(Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide has a molecular weight of 395.58 g/mol, XLogP of 5.03, 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,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide is sourced from PubChem (CID 88661269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).