(Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide

C27H45NO3S — CID 88659629

About (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide

(Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide (PubChem CID 88659629) has the molecular formula C27H45NO3S and a molecular weight of 463.73 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide
• PubChem CID: 88659629
• Molecular Formula: C27H45NO3S
• Molecular Weight: 463.73 g/mol
• Exact Mass: 463.31
• IUPAC Name: (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide
• SMILES: C#CCCCCCSCCCC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)N(C)O)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C27H45NO3S/c1-5-6-7-8-13-20-32-21-14-11-16-23-22(24-17-18-25(23)31-24)15-10-9-12-19-27(2,3)26(29)28(4)30/h1,9-10,22-25,30H,6-8,11-21H2,2-4H3/b10-9-/t22-,23+,24-,25+/m0/s1
• InChIKey: GNJXWSZSOZMSSZ-IPBWSONFSA-N
• XLogP: 6.48
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.73
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide?

The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide (CID 88659629) is (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide.

What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide?

The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide is C#CCCCCCSCCCC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)N(C)O)[C@@H]2CC[C@H]1O2.

What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide?

The InChIKey is GNJXWSZSOZMSSZ-IPBWSONFSA-N. The full InChI is InChI=1S/C27H45NO3S/c1-5-6-7-8-13-20-32-21-14-11-16-23-22(24-17-18-25(23)31-24)15-10-9-12-19-27(2,3)26(29)28(4)30/h1,9-10,22-25,30H,6-8,11-21H2,2-4H3/b10-9-/t22-,23+,24-,25+/m0/s1.

What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide?

(Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide has a molecular weight of 463.73 g/mol, XLogP of 6.48, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,2S,3R,4R)-3-(4-hept-6-ynylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-N,2,2-trimethylhept-5-enamide is sourced from PubChem (CID 88659629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).