3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid

C15H20O5 — CID 102390171

IUPAC3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid
SMILESC[C@@]12C[C@]3(C=CC(=O)[C@@](C)(CCC(=O)O)[C@@H]3CO1)CO2
InChIInChI=1S/C15H20O5/c1-13(5-4-12(17)18)10-7-19-14(2)8-15(10,9-20-14)6-3-11(13)16/h3,6,10H,4-5,7-9H2,1-2H3,(H,17,18)/t10-,13-,14+,15+/m0/s1
InChIKeyMXFAHTKCSDPGSK-BSLXNSKLSA-N
MW280.32 g/mol
LogP1.77
Rot. Bonds3

About 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid

3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid (PubChem CID 102390171) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid
PubChem CID102390171
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid
SMILESC[C@@]12C[C@]3(C=CC(=O)[C@@](C)(CCC(=O)O)[C@@H]3CO1)CO2
InChIInChI=1S/C15H20O5/c1-13(5-4-12(17)18)10-7-19-14(2)8-15(10,9-20-14)6-3-11(13)16/h3,6,10H,4-5,7-9H2,1-2H3,(H,17,18)/t10-,13-,14+,15+/m0/s1
InChIKeyMXFAHTKCSDPGSK-BSLXNSKLSA-N
XLogP1.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid?
The IUPAC name of 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid (CID 102390171) is 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid?
The canonical SMILES for 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid is C[C@@]12C[C@]3(C=CC(=O)[C@@](C)(CCC(=O)O)[C@@H]3CO1)CO2.
What is the InChIKey of 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid?
The InChIKey is MXFAHTKCSDPGSK-BSLXNSKLSA-N. The full InChI is InChI=1S/C15H20O5/c1-13(5-4-12(17)18)10-7-19-14(2)8-15(10,9-20-14)6-3-11(13)16/h3,6,10H,4-5,7-9H2,1-2H3,(H,17,18)/t10-,13-,14+,15+/m0/s1.
What are the key properties of 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid?
3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S,6R,9R)-5,9-dimethyl-4-oxo-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-5-yl]propanoic acid is sourced from PubChem (CID 102390171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).