3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane

C60H84O6P2 — CID 143450516

About 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane

3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane (PubChem CID 143450516) has the molecular formula C60H84O6P2 and a molecular weight of 963.27 g/mol. Its IUPAC name is 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane.

Molecular Properties

• Compound Name: 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane
• PubChem CID: 143450516
• Molecular Formula: C60H84O6P2
• Molecular Weight: 963.27 g/mol
• Exact Mass: 962.57
• IUPAC Name: 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane
• SMILES: C=C/C=C(\C=C)C(C)(C)/C(C)=C/C(=C\C=C\OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)C3=CCC=CC=C3)cc1C(C)(C)c1ccccc1)OC2)C(C)(C)C(C)/C=C\C=C/C.CC.CC
• InChI: InChI=1S/C56H72O6P2.2C2H6/c1-14-17-21-28-43(4)52(6,7)48(37-44(5)53(8,9)45(16-3)27-15-2)33-26-36-57-63-58-39-56(40-59-63)41-60-64(61-42-56)62-51-35-34-49(54(10,11)46-29-22-18-19-23-30-46)38-50(51)55(12,13)47-31-24-20-25-32-47;2*1-2/h14-22,24-38,43H,2-3,23,39-42H2,1,4-13H3;2*1-2H3/b17-14-,28-21-,36-26+,44-37+,45-27+,48-33+
• InChIKey: NNRJYELVRJZKET-DABZWZLDSA-N
• XLogP: 18.22
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.27
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane?

The IUPAC name of 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane (CID 143450516) is 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane.

What is the SMILES notation for 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane?

The canonical SMILES for 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane is C=C/C=C(\C=C)C(C)(C)/C(C)=C/C(=C\C=C\OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)C3=CCC=CC=C3)cc1C(C)(C)c1ccccc1)OC2)C(C)(C)C(C)/C=C\C=C/C.CC.CC.

What is the InChIKey of 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane?

The InChIKey is NNRJYELVRJZKET-DABZWZLDSA-N. The full InChI is InChI=1S/C56H72O6P2.2C2H6/c1-14-17-21-28-43(4)52(6,7)48(37-44(5)53(8,9)45(16-3)27-15-2)33-26-36-57-63-58-39-56(40-59-63)41-60-64(61-42-56)62-51-35-34-49(54(10,11)46-29-22-18-19-23-30-46)38-50(51)55(12,13)47-31-24-20-25-32-47;2*1-2/h14-22,24-38,43H,2-3,23,39-42H2,1,4-13H3;2*1-2H3/b17-14-,28-21-,36-26+,44-37+,45-27+,48-33+;;.

What are the key properties of 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane?

3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane has a molecular weight of 963.27 g/mol, XLogP of 18.22, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-cyclohepta-1,4,6-trien-1-ylpropan-2-yl)-2-(2-phenylpropan-2-yl)phenoxy]-9-[(1E,3E,5E,8E)-4-[(4Z,6Z)-2,3-dimethylocta-4,6-dien-2-yl]-8-ethenyl-6,7,7-trimethylundeca-1,3,5,8,10-pentaenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;ethane is sourced from PubChem (CID 143450516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).