methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate

C13H16O5 — CID 101385488

IUPACmethyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)C[C@H]1[C@H]1O[C@H](OC)C[C@H]12
InChIInChI=1S/C13H16O5/c1-16-11-5-8-6-3-9(13(15)17-2)7(4-10(6)14)12(8)18-11/h3,6-8,11-12H,4-5H2,1-2H3/t6-,7+,8-,11-,12+/m0/s1
InChIKeyHAZUODDAAYZLCL-AUUKMSBNSA-N
MW252.27 g/mol
LogP0.68
Rot. Bonds2

About methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate

methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate (PubChem CID 101385488) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
PubChem CID101385488
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)C[C@H]1[C@H]1O[C@H](OC)C[C@H]12
InChIInChI=1S/C13H16O5/c1-16-11-5-8-6-3-9(13(15)17-2)7(4-10(6)14)12(8)18-11/h3,6-8,11-12H,4-5H2,1-2H3/t6-,7+,8-,11-,12+/m0/s1
InChIKeyHAZUODDAAYZLCL-AUUKMSBNSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione
CID 122191598
(1R,8S,9S,10S,12R)-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 102207358
(1R,8R,9S,10R,12R)-9-[2-[(2R)-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 162912660
(1S,8R,9S,10R,12S)-9-[2-[(2S)-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 162912661
(1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one
CID 138964087
(1R,8R,9S,10R,12R)-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 10021435
(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
methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 15401612
Methyl 3-methoxy-10-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85280907
Methyl 3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85308277
(1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one
CID 139678250
(1S,9S,12S,16R)-6-methoxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 9882054

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The IUPAC name of methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate (CID 101385488) is methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate is COC(=O)C1=C[C@@H]2C(=O)C[C@H]1[C@H]1O[C@H](OC)C[C@H]12.
What is the InChIKey of methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The InChIKey is HAZUODDAAYZLCL-AUUKMSBNSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-11-5-8-6-3-9(13(15)17-2)7(4-10(6)14)12(8)18-11/h3,6-8,11-12H,4-5H2,1-2H3/t6-,7+,8-,11-,12+/m0/s1.
What are the key properties of methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S,6S,7S)-4-methoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate is sourced from PubChem (CID 101385488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).