[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C16H20O7S — CID 8736251

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCOc1ccc(C(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C16H20O7S/c1-21-12-3-4-13(15(8-12)22-2)14(17)9-23-16(18)7-11-5-6-24(19,20)10-11/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyDTZXYAXPAOBMIR-NSHDSACASA-N
MW356.40 g/mol
LogP1.25
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736251) has the molecular formula C16H20O7S and a molecular weight of 356.40 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736251
Molecular FormulaC16H20O7S
Molecular Weight356.40 g/mol
Exact Mass356.09
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCOc1ccc(C(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C16H20O7S/c1-21-12-3-4-13(15(8-12)22-2)14(17)9-23-16(18)7-11-5-6-24(19,20)10-11/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyDTZXYAXPAOBMIR-NSHDSACASA-N
XLogP1.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736098
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736101
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2535479
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854085
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 105127199
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2096449
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502361

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8736251) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is COc1ccc(C(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is DTZXYAXPAOBMIR-NSHDSACASA-N. The full InChI is InChI=1S/C16H20O7S/c1-21-12-3-4-13(15(8-12)22-2)14(17)9-23-16(18)7-11-5-6-24(19,20)10-11/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 356.40 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).