3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid

C17H22O4 — CID 139583801

IUPAC3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)O)C2C[C@@H]1C[C@H]3O
InChIInChI=1S/C17H22O4/c1-10-9-17-6-3-13(18)16(2,5-4-15(20)21)12(17)7-11(10)8-14(17)19/h3,6,11-12,14,19H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12?,14-,16+,17+/m1/s1
InChIKeyISDXWEXUMTXXQZ-XFKHUZKCSA-N
MW290.36 g/mol
LogP2.33
Rot. Bonds3

About 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid

3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid (PubChem CID 139583801) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
PubChem CID139583801
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)O)C2C[C@@H]1C[C@H]3O
InChIInChI=1S/C17H22O4/c1-10-9-17-6-3-13(18)16(2,5-4-15(20)21)12(17)7-11(10)8-14(17)19/h3,6,11-12,14,19H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12?,14-,16+,17+/m1/s1
InChIKeyISDXWEXUMTXXQZ-XFKHUZKCSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid?
The IUPAC name of 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid (CID 139583801) is 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid.
What is the SMILES notation for 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid?
The canonical SMILES for 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid is C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)O)C2C[C@@H]1C[C@H]3O.
What is the InChIKey of 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid?
The InChIKey is ISDXWEXUMTXXQZ-XFKHUZKCSA-N. The full InChI is InChI=1S/C17H22O4/c1-10-9-17-6-3-13(18)16(2,5-4-15(20)21)12(17)7-11(10)8-14(17)19/h3,6,11-12,14,19H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12?,14-,16+,17+/m1/s1.
What are the key properties of 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid?
3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid is sourced from PubChem (CID 139583801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).