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

C21H22O6 — CID 100884319

IUPAC7-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
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@@H]1C(=O)OCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H22O6/c1-25-12-5-3-11(4-6-12)17(22)10-27-21(24)19-14-8-7-13(15-9-16(14)15)18(19)20(23)26-2/h3-8,13-16,18-19H,9-10H2,1-2H3/t13-,14-,15-,16-,18+,19-/m0/s1
InChIKeyONFSNMPRGOMFHO-SCVNYCPESA-N
MW370.40 g/mol
LogP2.28
Rot. Bonds6

About 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

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 (PubChem CID 100884319) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID100884319
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name7-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
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@@H]1C(=O)OCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H22O6/c1-25-12-5-3-11(4-6-12)17(22)10-27-21(24)19-14-8-7-13(15-9-16(14)15)18(19)20(23)26-2/h3-8,13-16,18-19H,9-10H2,1-2H3/t13-,14-,15-,16-,18+,19-/m0/s1
InChIKeyONFSNMPRGOMFHO-SCVNYCPESA-N
XLogP2.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6-O-methyl 7-O-phenacyl (1S,2R,4S,5S,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
CID 99719810
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2906598
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124773874
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
CID 98277930
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136235
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
CID 98146252
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135897
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]hexanoate
CID 124716243
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135900
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@@H]1C(=O)OCC(=O)c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is ONFSNMPRGOMFHO-SCVNYCPESA-N. The full InChI is InChI=1S/C21H22O6/c1-25-12-5-3-11(4-6-12)17(22)10-27-21(24)19-14-8-7-13(15-9-16(14)15)18(19)20(23)26-2/h3-8,13-16,18-19H,9-10H2,1-2H3/t13-,14-,15-,16-,18+,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 370.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100884319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).