[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate

C26H28O4S — CID 11189795

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate (PubChem CID 11189795) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate
• PubChem CID: 11189795
• Molecular Formula: C26H28O4S
• Molecular Weight: 436.57 g/mol
• Exact Mass: 436.17
• IUPAC Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate
• SMILES: CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)C=C=Cc1ccccc1)C2
• InChI: InChI=1S/C26H28O4S/c1-25(2)21-16-17-26(25,19-31(28,29)22-13-7-4-8-14-22)23(18-21)30-24(27)15-9-12-20-10-5-3-6-11-20/h3-8,10-15,21,23H,16-19H2,1-2H3/t9?,21-,23-,26-/m0/s1
• InChIKey: YMDQQPNXYSOQIB-JVAGHDIPSA-N
• XLogP: 5.07
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate?

The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate (CID 11189795) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate.

What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate?

The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)C=C=Cc1ccccc1)C2.

What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate?

The InChIKey is YMDQQPNXYSOQIB-JVAGHDIPSA-N. The full InChI is InChI=1S/C26H28O4S/c1-25(2)21-16-17-26(25,19-31(28,29)22-13-7-4-8-14-22)23(18-21)30-24(27)15-9-12-20-10-5-3-6-11-20/h3-8,10-15,21,23H,16-19H2,1-2H3/t9?,21-,23-,26-/m0/s1.

What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate?

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate has a molecular weight of 436.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate is sourced from PubChem (CID 11189795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).