(1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one

C21H28O5 — CID 11222142

IUPAC(1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
SMILESCOC1C=C(CC[C@@]2(C)[C@H](C)C[C@@H]3OC(=O)C4=CCC[C@H]2[C@@]43C)C(=O)O1
InChIInChI=1S/C21H28O5/c1-12-10-16-21(3)14(19(23)25-16)6-5-7-15(21)20(12,2)9-8-13-11-17(24-4)26-18(13)22/h6,11-12,15-17H,5,7-10H2,1-4H3/t12-,15-,16+,17?,20+,21-/m1/s1
InChIKeyCLPKJMFRRPJXHG-QEKNJDCFSA-N
MW360.45 g/mol
LogP3.54
Rot. Bonds4

About (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one

(1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one (PubChem CID 11222142) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one.

Molecular Properties

Compound Name(1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
PubChem CID11222142
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
SMILESCOC1C=C(CC[C@@]2(C)[C@H](C)C[C@@H]3OC(=O)C4=CCC[C@H]2[C@@]43C)C(=O)O1
InChIInChI=1S/C21H28O5/c1-12-10-16-21(3)14(19(23)25-16)6-5-7-15(21)20(12,2)9-8-13-11-17(24-4)26-18(13)22/h6,11-12,15-17H,5,7-10H2,1-4H3/t12-,15-,16+,17?,20+,21-/m1/s1
InChIKeyCLPKJMFRRPJXHG-QEKNJDCFSA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The IUPAC name of (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one (CID 11222142) is (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one.
What is the SMILES notation for (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The canonical SMILES for (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one is COC1C=C(CC[C@@]2(C)[C@H](C)C[C@@H]3OC(=O)C4=CCC[C@H]2[C@@]43C)C(=O)O1.
What is the InChIKey of (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The InChIKey is CLPKJMFRRPJXHG-QEKNJDCFSA-N. The full InChI is InChI=1S/C21H28O5/c1-12-10-16-21(3)14(19(23)25-16)6-5-7-15(21)20(12,2)9-8-13-11-17(24-4)26-18(13)22/h6,11-12,15-17H,5,7-10H2,1-4H3/t12-,15-,16+,17?,20+,21-/m1/s1.
What are the key properties of (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
(1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one has a molecular weight of 360.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,10R,12S)-9-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one is sourced from PubChem (CID 11222142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).