[(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate

C21H25O5P — CID 11740966

IUPAC[(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H]([C@@H]1O[C@H]1CO)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25O5P/c1-3-18(25-15(2)23)21(20-19(14-22)26-20)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-22H,3,14H2,1-2H3/t18-,19+,20-,21+/m1/s1
InChIKeyBRXQXGUSXHXWDG-MHTWAQMVSA-N
MW388.40 g/mol
LogP2.47
Rot. Bonds8

About [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate

[(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate (PubChem CID 11740966) has the molecular formula C21H25O5P and a molecular weight of 388.40 g/mol. Its IUPAC name is [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate
PubChem CID11740966
Molecular FormulaC21H25O5P
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name[(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H]([C@@H]1O[C@H]1CO)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25O5P/c1-3-18(25-15(2)23)21(20-19(14-22)26-20)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-22H,3,14H2,1-2H3/t18-,19+,20-,21+/m1/s1
InChIKeyBRXQXGUSXHXWDG-MHTWAQMVSA-N
XLogP2.47
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate?
The IUPAC name of [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate (CID 11740966) is [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate.
What is the SMILES notation for [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate?
The canonical SMILES for [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate is CC[C@@H](OC(C)=O)[C@@H]([C@@H]1O[C@H]1CO)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate?
The InChIKey is BRXQXGUSXHXWDG-MHTWAQMVSA-N. The full InChI is InChI=1S/C21H25O5P/c1-3-18(25-15(2)23)21(20-19(14-22)26-20)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-22H,3,14H2,1-2H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate?
[(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate has a molecular weight of 388.40 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-diphenylphosphoryl-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]butan-2-yl] acetate is sourced from PubChem (CID 11740966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).