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

C15H20O5 — CID 16745981

IUPAC1-[(2R,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-HIFRSBDPSA-N
MW280.32 g/mol
LogP1.55
Rot. Bonds9

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

1-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone (PubChem CID 16745981) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone
PubChem CID16745981
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name1-[(2R,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-HIFRSBDPSA-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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Related Compounds

CID 24746754
CID 24746754
CID 24746756
CID 24746756
CID 24746757
CID 24746757
CID 24747741
CID 24747741
CID 24747742
CID 24747742
CID 496418
CID 496418
CID 719737
CID 719737
CID 16745968
CID 16745968
CID 16745970
CID 16745970
CID 16745985
CID 16745985
CID 16746018
CID 16746018
CID 16746019
CID 16746019

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone (CID 16745981) is 1-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2R,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-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone?
The InChIKey is RJAOZECOXVGCNY-HIFRSBDPSA-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-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone?
1-[(2R,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-[(2R,3R)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 16745981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).