3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C53H62O6P2 — CID 142136555

About 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 142136555) has the molecular formula C53H62O6P2 and a molecular weight of 857.02 g/mol. Its IUPAC name is 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
• PubChem CID: 142136555
• Molecular Formula: C53H62O6P2
• Molecular Weight: 857.02 g/mol
• Exact Mass: 856.40
• IUPAC Name: 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
• SMILES: C=C/C=C(\C=C)C(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)c3ccccc3)cc1C(C)(C)/C(C=C)=C/C=C)OC2
• InChI: InChI=1S/C53H62O6P2/c1-13-23-39(15-3)51(9,10)45-33-43(49(5,6)41-25-19-17-20-26-41)29-31-47(45)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(7,8)42-27-21-18-22-28-42)34-46(48)52(11,12)40(16-4)24-14-2/h13-34H,1-4,35-38H2,5-12H3/b39-23+,40-24+
• InChIKey: CRQOXJNIOLZODX-DBMXBCQFSA-N
• XLogP: 14.48
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.02
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?

The IUPAC name of 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 142136555) is 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

What is the SMILES notation for 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?

The canonical SMILES for 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is C=C/C=C(\C=C)C(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)c3ccccc3)cc1C(C)(C)/C(C=C)=C/C=C)OC2.

What is the InChIKey of 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?

The InChIKey is CRQOXJNIOLZODX-DBMXBCQFSA-N. The full InChI is InChI=1S/C53H62O6P2/c1-13-23-39(15-3)51(9,10)45-33-43(49(5,6)41-25-19-17-20-26-41)29-31-47(45)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(7,8)42-27-21-18-22-28-42)34-46(48)52(11,12)40(16-4)24-14-2/h13-34H,1-4,35-38H2,5-12H3/b39-23+,40-24+.

What are the key properties of 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?

3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 857.02 g/mol, XLogP of 14.48, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 142136555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).