3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate

C20H24O5 — CID 902572

IUPAC3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)OCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C20H24O5/c1-11-4-5-13(8-12(11)2)16(21)10-25-20(23)18-15-7-6-14(9-15)17(18)19(22)24-3/h4-5,8,14-15,17-18H,6-7,9-10H2,1-3H3/t14-,15+,17+,18+/m1/s1
InChIKeyYRBNSWZOGGWIHV-FZCLSBEQSA-N
MW344.41 g/mol
LogP2.86
Rot. Bonds5

About 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 902572) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID902572
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)OCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C20H24O5/c1-11-4-5-13(8-12(11)2)16(21)10-25-20(23)18-15-7-6-14(9-15)17(18)19(22)24-3/h4-5,8,14-15,17-18H,6-7,9-10H2,1-3H3/t14-,15+,17+,18+/m1/s1
InChIKeyYRBNSWZOGGWIHV-FZCLSBEQSA-N
XLogP2.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1S,2S,3R,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11894258
3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1S,2S,3S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11894259
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 2418966
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11894257
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2924783
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 40735699
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
CID 40735704
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate
CID 5069479
7-O-[2-(4-methoxyphenyl)-2-oxoethyl] 6-O-methyl (1S,2R,4R,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
CID 100884319

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 902572) is 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)OCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is YRBNSWZOGGWIHV-FZCLSBEQSA-N. The full InChI is InChI=1S/C20H24O5/c1-11-4-5-13(8-12(11)2)16(21)10-25-20(23)18-15-7-6-14(9-15)17(18)19(22)24-3/h4-5,8,14-15,17-18H,6-7,9-10H2,1-3H3/t14-,15+,17+,18+/m1/s1.
What are the key properties of 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 902572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).