bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate

C25H36O4 — CID 15965832

About bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate

bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate (PubChem CID 15965832) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate.

Molecular Properties

• Compound Name: bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
• PubChem CID: 15965832
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
• SMILES: CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C=C=CC(=O)O[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2
• InChI: InChI=1S/C25H36O4/c1-22(2)16-10-12-24(22,5)18(14-16)28-20(26)8-7-9-21(27)29-19-15-17-11-13-25(19,6)23(17,3)4/h8-9,16-19H,10-15H2,1-6H3/t7?,16-,17-,18+,19+,24+,25+/m0/s1
• InChIKey: ARXILKKHGOWRSA-MYFXJZHFSA-N
• XLogP: 5.21
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.21
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 bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate?

The IUPAC name of bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate (CID 15965832) is bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate.

What is the SMILES notation for bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate?

The canonical SMILES for bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C=C=CC(=O)O[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2.

What is the InChIKey of bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate?

The InChIKey is ARXILKKHGOWRSA-MYFXJZHFSA-N. The full InChI is InChI=1S/C25H36O4/c1-22(2)16-10-12-24(22,5)18(14-16)28-20(26)8-7-9-21(27)29-19-15-17-11-13-25(19,6)23(17,3)4/h8-9,16-19H,10-15H2,1-6H3/t7?,16-,17-,18+,19+,24+,25+/m0/s1.

What are the key properties of bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate?

bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate has a molecular weight of 400.56 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate is sourced from PubChem (CID 15965832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).