(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid

C29H38O7P2 — CID 45482348

About (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid

(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid (PubChem CID 45482348) has the molecular formula C29H38O7P2 and a molecular weight of 562.56 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid.

Molecular Properties

• Compound Name: (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid
• PubChem CID: 45482348
• Molecular Formula: C29H38O7P2
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.21
• IUPAC Name: (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[32P](=O)(O)O[32P](=O)(O)Cc1ccc(C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C29H38O7P2/c1-23(2)10-8-11-24(3)12-9-13-25(4)20-21-35-38(33,34)36-37(31,32)22-26-16-18-28(19-17-26)29(30)27-14-6-5-7-15-27/h5-7,10,12,14-20H,8-9,11,13,21-22H2,1-4H3,(H,31,32)(H,33,34)/b24-12+,25-20+/i37+1,38+1
• InChIKey: DVXZQRARGSIGRL-OCVYIDTCSA-N
• XLogP: 8.16
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid?

The IUPAC name of (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid (CID 45482348) is (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid.

What is the SMILES notation for (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid?

The canonical SMILES for (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[32P](=O)(O)O[32P](=O)(O)Cc1ccc(C(=O)c2ccccc2)cc1.

What is the InChIKey of (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid?

The InChIKey is DVXZQRARGSIGRL-OCVYIDTCSA-N. The full InChI is InChI=1S/C29H38O7P2/c1-23(2)10-8-11-24(3)12-9-13-25(4)20-21-35-38(33,34)36-37(31,32)22-26-16-18-28(19-17-26)29(30)27-14-6-5-7-15-27/h5-7,10,12,14-20H,8-9,11,13,21-22H2,1-4H3,(H,31,32)(H,33,34)/b24-12+,25-20+/i37+1,38+1.

What are the key properties of (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid?

(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid has a molecular weight of 562.56 g/mol, XLogP of 8.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid is sourced from PubChem (CID 45482348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).