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

C13H19O4P — CID 101084245

IUPAC(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane
SMILESCCOP(=O)(OCC)[C@@H]1O[C@H]1c1ccccc1C
InChIInChI=1S/C13H19O4P/c1-4-15-18(14,16-5-2)13-12(17-13)11-9-7-6-8-10(11)3/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyJLGAVJDBGRMGCG-STQMWFEESA-N
MW270.26 g/mol
LogP3.66
Rot. Bonds6

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

(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane (PubChem CID 101084245) has the molecular formula C13H19O4P and a molecular weight of 270.26 g/mol. Its IUPAC name is (2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane
PubChem CID101084245
Molecular FormulaC13H19O4P
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane
SMILESCCOP(=O)(OCC)[C@@H]1O[C@H]1c1ccccc1C
InChIInChI=1S/C13H19O4P/c1-4-15-18(14,16-5-2)13-12(17-13)11-9-7-6-8-10(11)3/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyJLGAVJDBGRMGCG-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane?
The IUPAC name of (2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane (CID 101084245) is (2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane.
What is the SMILES notation for (2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane?
The canonical SMILES for (2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane is CCOP(=O)(OCC)[C@@H]1O[C@H]1c1ccccc1C.
What is the InChIKey of (2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane?
The InChIKey is JLGAVJDBGRMGCG-STQMWFEESA-N. The full InChI is InChI=1S/C13H19O4P/c1-4-15-18(14,16-5-2)13-12(17-13)11-9-7-6-8-10(11)3/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane?
(2S,3S)-2-diethoxyphosphoryl-3-(2-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-(2-methylphenyl)oxirane is sourced from PubChem (CID 101084245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).