[(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate

C13H21O7P — CID 24814601

IUPAC[(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)O[C@H]1C=CC(=O)[C@@](C)(O)C1)OCC
InChIInChI=1S/C13H21O7P/c1-4-18-21(17,19-5-2)9-12(15)20-10-6-7-11(14)13(3,16)8-10/h6-7,10,16H,4-5,8-9H2,1-3H3/t10-,13-/m0/s1
InChIKeyMXWFEVNJEDMYNL-GWCFXTLKSA-N
MW320.28 g/mol
LogP1.44
Rot. Bonds7

About [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate

[(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate (PubChem CID 24814601) has the molecular formula C13H21O7P and a molecular weight of 320.28 g/mol. Its IUPAC name is [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name[(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate
PubChem CID24814601
Molecular FormulaC13H21O7P
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC Name[(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)O[C@H]1C=CC(=O)[C@@](C)(O)C1)OCC
InChIInChI=1S/C13H21O7P/c1-4-18-21(17,19-5-2)9-12(15)20-10-6-7-11(14)13(3,16)8-10/h6-7,10,16H,4-5,8-9H2,1-3H3/t10-,13-/m0/s1
InChIKeyMXWFEVNJEDMYNL-GWCFXTLKSA-N
XLogP1.44
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-diethoxyphosphorylacetate
CID 10911236
(2,2-dioxooxathian-4-yl) 2-diethoxyphosphorylacetate
CID 90003404
(2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate
CID 90003405
[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate
CID 11074972
1-ethoxyethyl 2-diethoxyphosphorylacetate
CID 88781181
1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone
CID 129130905
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
2-diethoxyphosphoryl-1-naphthalen-2-ylethanone
CID 177460457
methyl 4-(2-diethoxyphosphorylacetyl)benzoate
CID 86060714
1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one
CID 169450933
ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
3-diethoxyphosphoryl-1-pyrrolidin-1-ylpropane-1,2-dione
CID 15213142

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate?
The IUPAC name of [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate (CID 24814601) is [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate.
What is the SMILES notation for [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate?
The canonical SMILES for [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)O[C@H]1C=CC(=O)[C@@](C)(O)C1)OCC.
What is the InChIKey of [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate?
The InChIKey is MXWFEVNJEDMYNL-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H21O7P/c1-4-18-21(17,19-5-2)9-12(15)20-10-6-7-11(14)13(3,16)8-10/h6-7,10,16H,4-5,8-9H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate?
[(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate has a molecular weight of 320.28 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate is sourced from PubChem (CID 24814601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).