[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H18O8 — CID 16529402

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1cc(C(=O)COC(=O)C2=COCCO2)cc(OC)c1OC
InChIInChI=1S/C16H18O8/c1-19-12-6-10(7-13(20-2)15(12)21-3)11(17)8-24-16(18)14-9-22-4-5-23-14/h6-7,9H,4-5,8H2,1-3H3
InChIKeyGCSMDGHELROGED-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.33
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 16529402) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID16529402
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1cc(C(=O)COC(=O)C2=COCCO2)cc(OC)c1OC
InChIInChI=1S/C16H18O8/c1-19-12-6-10(7-13(20-2)15(12)21-3)11(17)8-24-16(18)14-9-22-4-5-23-14/h6-7,9H,4-5,8H2,1-3H3
InChIKeyGCSMDGHELROGED-UHFFFAOYSA-N
XLogP1.33
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395520
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341793
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626972
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395510
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8850598
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate
CID 16503104
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503166
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341699

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 16529402) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COc1cc(C(=O)COC(=O)C2=COCCO2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is GCSMDGHELROGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/c1-19-12-6-10(7-13(20-2)15(12)21-3)11(17)8-24-16(18)14-9-22-4-5-23-14/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 338.31 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 16529402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).