[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H24O6 — CID 2111279

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1
InChIInChI=1S/C20H24O6/c1-24-15-6-7-18(25-2)16(10-15)17(21)11-26-20(23)14-8-12-4-3-5-13(9-14)19(12)22/h6-7,10,12-14H,3-5,8-9,11H2,1-2H3/t12-,13+,14?
InChIKeyPQIKVOWHJFIHBI-PBWFPOADSA-N
MW360.41 g/mol
LogP2.83
Rot. Bonds6

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 2111279) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID2111279
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1
InChIInChI=1S/C20H24O6/c1-24-15-6-7-18(25-2)16(10-15)17(21)11-26-20(23)14-8-12-4-3-5-13(9-14)19(12)22/h6-7,10,12-14H,3-5,8-9,11H2,1-2H3/t12-,13+,14?
InChIKeyPQIKVOWHJFIHBI-PBWFPOADSA-N
XLogP2.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8506444
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927469
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187047
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7175162
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572844
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8504873
[2-(4-acetamidophenyl)-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 26213476
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7488559
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] cyclobutanecarboxylate
CID 23856260
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431484

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 2111279) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COc1ccc(OC)c(C(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PQIKVOWHJFIHBI-PBWFPOADSA-N. The full InChI is InChI=1S/C20H24O6/c1-24-15-6-7-18(25-2)16(10-15)17(21)11-26-20(23)14-8-12-4-3-5-13(9-14)19(12)22/h6-7,10,12-14H,3-5,8-9,11H2,1-2H3/t12-,13+,14?.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 2111279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).