(Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide

C30H43NO3S — CID 88661966

About (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide

(Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide (PubChem CID 88661966) has the molecular formula C30H43NO3S and a molecular weight of 497.75 g/mol. Its IUPAC name is (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
• PubChem CID: 88661966
• Molecular Formula: C30H43NO3S
• Molecular Weight: 497.75 g/mol
• Exact Mass: 497.30
• IUPAC Name: (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
• SMILES: CC(C)(CC/C=C\C[C@H]1[C@@H](CSCCCCC#CCCc2ccccc2)[C@H]2CC[C@@H]1O2)C(=O)NO
• InChI: InChI=1S/C30H43NO3S/c1-30(2,29(32)31-33)21-13-8-12-18-25-26(28-20-19-27(25)34-28)23-35-22-14-6-4-3-5-9-15-24-16-10-7-11-17-24/h7-8,10-12,16-17,25-28,33H,4,6,9,13-15,18-23H2,1-2H3,(H,31,32)/b12-8-/t25-,26+,27-,28+/m0/s1
• InChIKey: DQTIHAZLGNXEGH-ZQDAIDKFSA-N
• XLogP: 6.58
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.75
LogP ≤ 5	6.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?

The IUPAC name of (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide (CID 88661966) is (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide.

What is the SMILES notation for (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?

The canonical SMILES for (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide is CC(C)(CC/C=C\C[C@H]1[C@@H](CSCCCCC#CCCc2ccccc2)[C@H]2CC[C@@H]1O2)C(=O)NO.

What is the InChIKey of (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?

The InChIKey is DQTIHAZLGNXEGH-ZQDAIDKFSA-N. The full InChI is InChI=1S/C30H43NO3S/c1-30(2,29(32)31-33)21-13-8-12-18-25-26(28-20-19-27(25)34-28)23-35-22-14-6-4-3-5-9-15-24-16-10-7-11-17-24/h7-8,10-12,16-17,25-28,33H,4,6,9,13-15,18-23H2,1-2H3,(H,31,32)/b12-8-/t25-,26+,27-,28+/m0/s1.

What are the key properties of (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide?

(Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide has a molecular weight of 497.75 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide is sourced from PubChem (CID 88661966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).