methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate

C22H30O5 — CID 162986215

IUPACmethyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate
SMILESCOC(=O)CC1=CC2CC3C1(CCC(C)C3(C)CCC1=CC(=O)OC1)CO2
InChIInChI=1S/C22H30O5/c1-14-4-7-22-13-27-17(9-16(22)10-19(23)25-3)11-18(22)21(14,2)6-5-15-8-20(24)26-12-15/h8-9,14,17-18H,4-7,10-13H2,1-3H3
InChIKeyOPAXJAJPWSLTMT-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate

methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate (PubChem CID 162986215) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate
PubChem CID162986215
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate
SMILESCOC(=O)CC1=CC2CC3C1(CCC(C)C3(C)CCC1=CC(=O)OC1)CO2
InChIInChI=1S/C22H30O5/c1-14-4-7-22-13-27-17(9-16(22)10-19(23)25-3)11-18(22)21(14,2)6-5-15-8-20(24)26-12-15/h8-9,14,17-18H,4-7,10-13H2,1-3H3
InChIKeyOPAXJAJPWSLTMT-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[(1aR,2R,3aR,4S,5R,7aR,7bS)-2-hydroxy-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]ethyl]-2H-furan-5-one
CID 162916074
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548
methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 162999029
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
CID 162922357
[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate
CID 10812738
3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one
CID 163049296
[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162974831
[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate
CID 162973082
[(1R,3R,4R,4aS,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 101297701
(4aS,5S,7R,8S,8aR)-5-hydroxy-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163071117
(5R,6aR,7S,8S,10aR)-5-hydroxy-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 95790231
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 6324933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate?
The IUPAC name of methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate (CID 162986215) is methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate.
What is the SMILES notation for methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate?
The canonical SMILES for methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate is COC(=O)CC1=CC2CC3C1(CCC(C)C3(C)CCC1=CC(=O)OC1)CO2.
What is the InChIKey of methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate?
The InChIKey is OPAXJAJPWSLTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-14-4-7-22-13-27-17(9-16(22)10-19(23)25-3)11-18(22)21(14,2)6-5-15-8-20(24)26-12-15/h8-9,14,17-18H,4-7,10-13H2,1-3H3.
What are the key properties of methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate?
methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate has a molecular weight of 374.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate is sourced from PubChem (CID 162986215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).