[(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate

C24H28O10P2 — CID 10506560

IUPAC[(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H28O10P2/c1-18(14-15-33-36(30,31)34-35(27,28)29)8-6-9-19(2)17-32-24(26)22-13-7-12-21(16-22)23(25)20-10-4-3-5-11-20/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,30,31)(H2,27,28,29)/b18-14+,19-9+
InChIKeyGDNLVYWUVLSRJS-KKEAHIQDSA-N
MW538.43 g/mol
LogP4.97
Rot. Bonds13

About [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate

[(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate (PubChem CID 10506560) has the molecular formula C24H28O10P2 and a molecular weight of 538.43 g/mol. Its IUPAC name is [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate.

Molecular Properties

Compound Name[(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate
PubChem CID10506560
Molecular FormulaC24H28O10P2
Molecular Weight538.43 g/mol
Exact Mass538.12
IUPAC Name[(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H28O10P2/c1-18(14-15-33-36(30,31)34-35(27,28)29)8-6-9-19(2)17-32-24(26)22-13-7-12-21(16-22)23(25)20-10-4-3-5-11-20/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,30,31)(H2,27,28,29)/b18-14+,19-9+
InChIKeyGDNLVYWUVLSRJS-KKEAHIQDSA-N
XLogP4.97
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate?
The IUPAC name of [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate (CID 10506560) is [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate.
What is the SMILES notation for [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate?
The canonical SMILES for [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate?
The InChIKey is GDNLVYWUVLSRJS-KKEAHIQDSA-N. The full InChI is InChI=1S/C24H28O10P2/c1-18(14-15-33-36(30,31)34-35(27,28)29)8-6-9-19(2)17-32-24(26)22-13-7-12-21(16-22)23(25)20-10-4-3-5-11-20/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,30,31)(H2,27,28,29)/b18-14+,19-9+.
What are the key properties of [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate?
[(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate has a molecular weight of 538.43 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethylocta-2,6-dienyl] 3-benzoylbenzoate is sourced from PubChem (CID 10506560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).