ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate

C15H20O6 — CID 101354731

IUPACethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](COC(C)=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C15H20O6/c1-5-20-15(17)14(9-21-10(2)16)11-6-12(18-3)8-13(7-11)19-4/h6-8,14H,5,9H2,1-4H3/t14-/m1/s1
InChIKeyFDWIKWQLKDXHQN-CQSZACIVSA-N
MW296.32 g/mol
LogP1.91
Rot. Bonds7

About ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate

ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate (PubChem CID 101354731) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
PubChem CID101354731
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](COC(C)=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C15H20O6/c1-5-20-15(17)14(9-21-10(2)16)11-6-12(18-3)8-13(7-11)19-4/h6-8,14H,5,9H2,1-4H3/t14-/m1/s1
InChIKeyFDWIKWQLKDXHQN-CQSZACIVSA-N
XLogP1.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
CID 11346142
ethyl 3-hydroxy-2-(3-methoxy-5-methylphenyl)propanoate
CID 22600125
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl (2S)-3-acetyloxy-2-(2,5-dimethylphenyl)propanoate
CID 101354732
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
ethyl 3-(3,5-dimethoxyphenyl)-3-(ethylamino)propanoate
CID 65233825
[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate
CID 15668336
2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate
CID 160593077
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate
CID 146173874
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate (CID 101354731) is ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate is CCOC(=O)[C@H](COC(C)=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate?
The InChIKey is FDWIKWQLKDXHQN-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20O6/c1-5-20-15(17)14(9-21-10(2)16)11-6-12(18-3)8-13(7-11)19-4/h6-8,14H,5,9H2,1-4H3/t14-/m1/s1.
What are the key properties of ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate?
ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate has a molecular weight of 296.32 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 101354731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).