[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone

C24H22O5 — CID 7036135

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
SMILESCOc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2OCc2ccccc2)cc1OC
InChIInChI=1S/C24H22O5/c1-26-20-13-12-17(14-21(20)27-2)23-24(29-23)22(25)18-10-6-7-11-19(18)28-15-16-8-4-3-5-9-16/h3-14,23-24H,15H2,1-2H3/t23-,24-/m1/s1
InChIKeyKBIQDQBZGQWGFS-DNQXCXABSA-N
MW390.44 g/mol
LogP4.61
Rot. Bonds8

About [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone

[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone (PubChem CID 7036135) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
PubChem CID7036135
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
SMILESCOc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2OCc2ccccc2)cc1OC
InChIInChI=1S/C24H22O5/c1-26-20-13-12-17(14-21(20)27-2)23-24(29-23)22(25)18-10-6-7-11-19(18)28-15-16-8-4-3-5-9-16/h3-14,23-24H,15H2,1-2H3/t23-,24-/m1/s1
InChIKeyKBIQDQBZGQWGFS-DNQXCXABSA-N
XLogP4.61
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxy-3-phenylmethoxyphenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11442314
[(2R,3S)-3-(2,5-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036133
[(2S,3R)-3-(2,5-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036132
[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 26985531
(2-phenylmethoxyphenyl)-[3-(4-propan-2-ylphenyl)oxiran-2-yl]methanone
CID 2780997
(5-methoxy-2-phenylmethoxyphenyl)-[(2R,3R)-3-phenyloxiran-2-yl]methanone
CID 7036097
4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate
CID 7036125
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 14539344
[3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 3554885
[2-(methoxymethoxy)phenyl]-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 11426116
[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone
CID 1181808

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone (CID 7036135) is [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone is COc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2OCc2ccccc2)cc1OC.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone?
The InChIKey is KBIQDQBZGQWGFS-DNQXCXABSA-N. The full InChI is InChI=1S/C24H22O5/c1-26-20-13-12-17(14-21(20)27-2)23-24(29-23)22(25)18-10-6-7-11-19(18)28-15-16-8-4-3-5-9-16/h3-14,23-24H,15H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone?
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone has a molecular weight of 390.44 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 7036135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).