[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

C22H26O6 — CID 8013700

IUPAC[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@@H](C)C(=O)c2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C22H26O6/c1-13-7-8-14(2)17(9-13)21(24)15(3)28-20(23)12-16-10-18(25-4)22(27-6)19(11-16)26-5/h7-11,15H,12H2,1-6H3/t15-/m0/s1
InChIKeyGVGJENFMSISEGQ-HNNXBMFYSA-N
MW386.44 g/mol
LogP3.69
Rot. Bonds8

About [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 8013700) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID8013700
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@@H](C)C(=O)c2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C22H26O6/c1-13-7-8-14(2)17(9-13)21(24)15(3)28-20(23)12-16-10-18(25-4)22(27-6)19(11-16)26-5/h7-11,15H,12H2,1-6H3/t15-/m0/s1
InChIKeyGVGJENFMSISEGQ-HNNXBMFYSA-N
XLogP3.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 8011572
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019241
(2-chloro-5-methylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7921059
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8649253
propan-2-yl 2-(3-methoxy-4-methylphenyl)acetate
CID 112723040
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771032
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706439
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706498
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129984
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 8013700) is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)O[C@@H](C)C(=O)c2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is GVGJENFMSISEGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26O6/c1-13-7-8-14(2)17(9-13)21(24)15(3)28-20(23)12-16-10-18(25-4)22(27-6)19(11-16)26-5/h7-11,15H,12H2,1-6H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 386.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 8013700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).