1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone

C15H20O5 — CID 23640760

IUPAC1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone
SMILESCOC(C[C@H]1O[C@@H]1C(=O)COCc1ccccc1)OC
InChIInChI=1S/C15H20O5/c1-17-14(18-2)8-13-15(20-13)12(16)10-19-9-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyRJAOZECOXVGCNY-UKRRQHHQSA-N
MW280.32 g/mol
LogP1.55
Rot. Bonds9

About 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone

1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone (PubChem CID 23640760) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone
PubChem CID23640760
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone
SMILESCOC(C[C@H]1O[C@@H]1C(=O)COCc1ccccc1)OC
InChIInChI=1S/C15H20O5/c1-17-14(18-2)8-13-15(20-13)12(16)10-19-9-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyRJAOZECOXVGCNY-UKRRQHHQSA-N
XLogP1.55
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone (CID 23640760) is 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone is COC(C[C@H]1O[C@@H]1C(=O)COCc1ccccc1)OC.
What is the InChIKey of 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone?
The InChIKey is RJAOZECOXVGCNY-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H20O5/c1-17-14(18-2)8-13-15(20-13)12(16)10-19-9-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone?
1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone has a molecular weight of 280.32 g/mol, XLogP of 1.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 23640760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).