[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate

C35H35O4P — CID 101112052

IUPAC[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
SMILESCC(=O)C(CC[C@@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C35H35O4P/c1-25(23-24-31(26(2)36)27(3)37)34(28-15-7-4-8-16-28)39-35(38)32-21-13-14-22-33(32)40(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-22,25,31,34H,23-24H2,1-3H3/t25-,34+/m1/s1
InChIKeyGFOLNOFMISAUPI-GZGVDWRWSA-N
MW550.64 g/mol
LogP6.55
Rot. Bonds12

About [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate

[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate (PubChem CID 101112052) has the molecular formula C35H35O4P and a molecular weight of 550.64 g/mol. Its IUPAC name is [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
PubChem CID101112052
Molecular FormulaC35H35O4P
Molecular Weight550.64 g/mol
Exact Mass550.23
IUPAC Name[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
SMILESCC(=O)C(CC[C@@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C35H35O4P/c1-25(23-24-31(26(2)36)27(3)37)34(28-15-7-4-8-16-28)39-35(38)32-21-13-14-22-33(32)40(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-22,25,31,34H,23-24H2,1-3H3/t25-,34+/m1/s1
InChIKeyGFOLNOFMISAUPI-GZGVDWRWSA-N
XLogP6.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426265
[(3R)-hex-4-en-3-yl] 2-diphenylphosphanylbenzoate
CID 173037615
[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426255
[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate
CID 10550577
1-(2-diphenylphosphanylphenyl)-2-methylpropan-1-one
CID 146507667
[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate
CID 10917707
butyl 2-diphenylphosphanylbenzoate
CID 87329990
[2-(2-diphenylphosphanylbenzoyl)phenyl]-methyl-diphenylphosphanium
CID 88589569
(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
CID 16680405
[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate
CID 15856692
2-diphenylphosphanyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 149362786
1-(2-diphenylphosphanylphenyl)propane-1,2-dione;rhodium
CID 175984938

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate?
The IUPAC name of [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate (CID 101112052) is [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate.
What is the SMILES notation for [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate?
The canonical SMILES for [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate is CC(=O)C(CC[C@@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1)C(C)=O.
What is the InChIKey of [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate?
The InChIKey is GFOLNOFMISAUPI-GZGVDWRWSA-N. The full InChI is InChI=1S/C35H35O4P/c1-25(23-24-31(26(2)36)27(3)37)34(28-15-7-4-8-16-28)39-35(38)32-21-13-14-22-33(32)40(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-22,25,31,34H,23-24H2,1-3H3/t25-,34+/m1/s1.
What are the key properties of [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate?
[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate has a molecular weight of 550.64 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 101112052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).