(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane

C13H19O4P — CID 101084246

IUPAC(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane
SMILESCCOP(=O)(OCC)[C@@H]1O[C@H]1c1cccc(C)c1
InChIInChI=1S/C13H19O4P/c1-4-15-18(14,16-5-2)13-12(17-13)11-8-6-7-10(3)9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyFWQXYIQOVHEIBJ-STQMWFEESA-N
MW270.26 g/mol
LogP3.66
Rot. Bonds6

About (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane

(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane (PubChem CID 101084246) has the molecular formula C13H19O4P and a molecular weight of 270.26 g/mol. Its IUPAC name is (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane
PubChem CID101084246
Molecular FormulaC13H19O4P
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane
SMILESCCOP(=O)(OCC)[C@@H]1O[C@H]1c1cccc(C)c1
InChIInChI=1S/C13H19O4P/c1-4-15-18(14,16-5-2)13-12(17-13)11-8-6-7-10(3)9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyFWQXYIQOVHEIBJ-STQMWFEESA-N
XLogP3.66
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3-methylphenyl)oxirane
CID 72951776
(2S,3R)-2-diethoxyphosphoryl-3-methyloxirane
CID 163038717
[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]methanol
CID 54327905
3-(3-methylphenyl)oxirane-2-carboxylic acid
CID 53256654
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
CID 102337418
1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene
CID 71412171
(3S,5S)-3-ethyl-5-(3-methylphenyl)-1,2,4-trioxolane
CID 131847979
1-[4-[ethoxy(fluoro)phosphoryl]phenyl]-3-methylbenzene
CID 126482926
(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
CID 23420875
(3S,5R)-3-diethoxyphosphoryl-2-methyl-N-(3-methylphenyl)-1,2-oxazolidine-5-carboxamide
CID 71718927
4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid
CID 155328285

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane?
The IUPAC name of (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane (CID 101084246) is (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane.
What is the SMILES notation for (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane?
The canonical SMILES for (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane is CCOP(=O)(OCC)[C@@H]1O[C@H]1c1cccc(C)c1.
What is the InChIKey of (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane?
The InChIKey is FWQXYIQOVHEIBJ-STQMWFEESA-N. The full InChI is InChI=1S/C13H19O4P/c1-4-15-18(14,16-5-2)13-12(17-13)11-8-6-7-10(3)9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane?
(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane has a molecular weight of 270.26 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane is sourced from PubChem (CID 101084246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).