dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate

C15H21O7P — CID 101159725

IUPACdimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](c1ccc(C)cc1)P(=O)(OC)OC
InChIInChI=1S/C15H21O7P/c1-10-6-8-11(9-7-10)13(23(18,21-4)22-5)12(14(16)19-2)15(17)20-3/h6-9,12-13H,1-5H3/t13-/m1/s1
InChIKeyGXKJDVXKCQVKFH-CYBMUJFWSA-N
MW344.30 g/mol
LogP2.48
Rot. Bonds7

About dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate

dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate (PubChem CID 101159725) has the molecular formula C15H21O7P and a molecular weight of 344.30 g/mol. Its IUPAC name is dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate
PubChem CID101159725
Molecular FormulaC15H21O7P
Molecular Weight344.30 g/mol
Exact Mass344.10
IUPAC Namedimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](c1ccc(C)cc1)P(=O)(OC)OC
InChIInChI=1S/C15H21O7P/c1-10-6-8-11(9-7-10)13(23(18,21-4)22-5)12(14(16)19-2)15(17)20-3/h6-9,12-13H,1-5H3/t13-/m1/s1
InChIKeyGXKJDVXKCQVKFH-CYBMUJFWSA-N
XLogP2.48
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate
CID 135764730
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
(1R,2R)-1-dimethoxyphosphoryl-2-(4-methylphenyl)propan-1-ol
CID 72715863
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol
CID 11391621
(S)-[[(S)-hydroxy-(4-methylphenyl)methyl]-methoxyphosphoryl]-(4-methylphenyl)methanol
CID 15447343
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
methyl (2S)-2-dimethoxyphosphoryl-2-phenylacetate
CID 129384892
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
CID 11760819

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate (CID 101159725) is dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](c1ccc(C)cc1)P(=O)(OC)OC.
What is the InChIKey of dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate?
The InChIKey is GXKJDVXKCQVKFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21O7P/c1-10-6-8-11(9-7-10)13(23(18,21-4)22-5)12(14(16)19-2)15(17)20-3/h6-9,12-13H,1-5H3/t13-/m1/s1.
What are the key properties of dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate?
dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate has a molecular weight of 344.30 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate is sourced from PubChem (CID 101159725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).