dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate

C29H32O4 — CID 177469865

About dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate

dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate (PubChem CID 177469865) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate
• PubChem CID: 177469865
• Molecular Formula: C29H32O4
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.23
• IUPAC Name: dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate
• SMILES: C=CC1CC[C@@H](C=C)C1(CC(C(=O)OC)(C(=O)OC)C1Cc2ccccc21)c1ccccc1
• InChI: InChI=1S/C29H32O4/c1-5-21-16-17-22(6-2)28(21,23-13-8-7-9-14-23)19-29(26(30)32-3,27(31)33-4)25-18-20-12-10-11-15-24(20)25/h5-15,21-22,25H,1-2,16-19H2,3-4H3/t21-,22?,25?,28?/m1/s1
• InChIKey: OBWIAWIHQOGGSP-AYPIWINMSA-N
• XLogP: 5.39
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate?

The IUPAC name of dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate (CID 177469865) is dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate.

What is the SMILES notation for dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate?

The canonical SMILES for dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate is C=CC1CC[C@@H](C=C)C1(CC(C(=O)OC)(C(=O)OC)C1Cc2ccccc21)c1ccccc1.

What is the InChIKey of dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate?

The InChIKey is OBWIAWIHQOGGSP-AYPIWINMSA-N. The full InChI is InChI=1S/C29H32O4/c1-5-21-16-17-22(6-2)28(21,23-13-8-7-9-14-23)19-29(26(30)32-3,27(31)33-4)25-18-20-12-10-11-15-24(20)25/h5-15,21-22,25H,1-2,16-19H2,3-4H3/t21-,22?,25?,28?/m1/s1.

What are the key properties of dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate?

dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate has a molecular weight of 444.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-[[(2S)-2,5-bis(ethenyl)-1-phenylcyclopentyl]methyl]propanedioate is sourced from PubChem (CID 177469865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).