2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone

C25H39O5PSi — CID 46180311

IUPAC2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone
SMILESCCOP(=O)(OCC)C(O[Si](C)(C)C)(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H39O5PSi/c1-6-28-31(27,29-7-2)25(30-32(3,4)5,23(26)22-11-9-8-10-12-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h8-12,19-21H,6-7,13-18H2,1-5H3
InChIKeyVHLUDTMWKFNGKD-UHFFFAOYSA-N
MW478.64 g/mol
LogP6.90
Rot. Bonds10

About 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone

2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone (PubChem CID 46180311) has the molecular formula C25H39O5PSi and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone
PubChem CID46180311
Molecular FormulaC25H39O5PSi
Molecular Weight478.64 g/mol
Exact Mass478.23
IUPAC Name2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone
SMILESCCOP(=O)(OCC)C(O[Si](C)(C)C)(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H39O5PSi/c1-6-28-31(27,29-7-2)25(30-32(3,4)5,23(26)22-11-9-8-10-12-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h8-12,19-21H,6-7,13-18H2,1-5H3
InChIKeyVHLUDTMWKFNGKD-UHFFFAOYSA-N
XLogP6.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione
CID 14910899
2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one
CID 42646894
(2S)-2-(1-adamantyl)-2-phenyl-2-trimethylsilyloxyacetonitrile
CID 99770712
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
CID 570219
N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
CID 2784690
2-diethoxyphosphorylselanyl-2-methyl-1,3-diphenylpropan-1-one
CID 101257767
(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
CID 87453545
(1R)-1-(1-adamantyl)-1-phenylethanol
CID 7116226
1-adamantyl benzoate
CID 2753105
(2S)-2-[ethoxy(phenyl)phosphoryl]-1-phenylbutan-1-one
CID 11861697
3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
CID 68789532

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone?
The IUPAC name of 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone (CID 46180311) is 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone.
What is the SMILES notation for 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone?
The canonical SMILES for 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone is CCOP(=O)(OCC)C(O[Si](C)(C)C)(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone?
The InChIKey is VHLUDTMWKFNGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39O5PSi/c1-6-28-31(27,29-7-2)25(30-32(3,4)5,23(26)22-11-9-8-10-12-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h8-12,19-21H,6-7,13-18H2,1-5H3.
What are the key properties of 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone?
2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone has a molecular weight of 478.64 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone is sourced from PubChem (CID 46180311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).