[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate

C36H31O5P — CID 11399001

IUPAC[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate
SMILESO=C(CC[C@H](OP(=O)(c1ccccc1)c1ccccc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31O5P/c37-33(28-16-6-1-7-17-28)26-27-34(41-42(39,31-22-12-4-13-23-31)32-24-14-5-15-25-32)35(29-18-8-2-9-19-29)40-36(38)30-20-10-3-11-21-30/h1-25,34-35H,26-27H2/t34-,35-/m0/s1
InChIKeyCXQIKNGAGWGLME-PXLJZGITSA-N
MW574.61 g/mol
LogP7.56
Rot. Bonds12

About [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate

[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate (PubChem CID 11399001) has the molecular formula C36H31O5P and a molecular weight of 574.61 g/mol. Its IUPAC name is [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate
PubChem CID11399001
Molecular FormulaC36H31O5P
Molecular Weight574.61 g/mol
Exact Mass574.19
IUPAC Name[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate
SMILESO=C(CC[C@H](OP(=O)(c1ccccc1)c1ccccc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31O5P/c37-33(28-16-6-1-7-17-28)26-27-34(41-42(39,31-22-12-4-13-23-31)32-24-14-5-15-25-32)35(29-18-8-2-9-19-29)40-36(38)30-20-10-3-11-21-30/h1-25,34-35H,26-27H2/t34-,35-/m0/s1
InChIKeyCXQIKNGAGWGLME-PXLJZGITSA-N
XLogP7.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
[(1S,2S)-4-diphenylphosphoryl-2-hydroxy-5-oxo-1,5-diphenylpentyl] benzoate
CID 10531195
(3-diphenylphosphinothioyl-1-phenylpropyl) benzoate
CID 25268290
(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate
CID 90417871
(5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate
CID 90416303
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
4-amino-1,4-diphenylbutan-1-one
CID 116570833
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate?
The IUPAC name of [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate (CID 11399001) is [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate.
What is the SMILES notation for [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate?
The canonical SMILES for [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate is O=C(CC[C@H](OP(=O)(c1ccccc1)c1ccccc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate?
The InChIKey is CXQIKNGAGWGLME-PXLJZGITSA-N. The full InChI is InChI=1S/C36H31O5P/c37-33(28-16-6-1-7-17-28)26-27-34(41-42(39,31-22-12-4-13-23-31)32-24-14-5-15-25-32)35(29-18-8-2-9-19-29)40-36(38)30-20-10-3-11-21-30/h1-25,34-35H,26-27H2/t34-,35-/m0/s1.
What are the key properties of [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate?
[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate has a molecular weight of 574.61 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate is sourced from PubChem (CID 11399001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).