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

C17H22O3 — CID 135032378

IUPAC3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
SMILESC=C1CC23C=CC(=O)[C@@](C)(CCC(=O)O)C2CC1CC3
InChIInChI=1S/C17H22O3/c1-11-10-17-7-3-12(11)9-13(17)16(2,6-5-15(19)20)14(18)4-8-17/h4,8,12-13H,1,3,5-7,9-10H2,2H3,(H,19,20)/t12?,13?,16-,17?/m0/s1
InChIKeyOGHRCRHHOJZFHD-XFCAVVGMSA-N
MW274.36 g/mol
LogP3.36
Rot. Bonds3

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

3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid (PubChem CID 135032378) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid.

Molecular Properties

Compound Name3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
PubChem CID135032378
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
SMILESC=C1CC23C=CC(=O)[C@@](C)(CCC(=O)O)C2CC1CC3
InChIInChI=1S/C17H22O3/c1-11-10-17-7-3-12(11)9-13(17)16(2,6-5-15(19)20)14(18)4-8-17/h4,8,12-13H,1,3,5-7,9-10H2,2H3,(H,19,20)/t12?,13?,16-,17?/m0/s1
InChIKeyOGHRCRHHOJZFHD-XFCAVVGMSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-5-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoic acid
CID 71546129
[2,4-dihydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]phenyl] formate
CID 88857664
(1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one
CID 24899358
2-hydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 134827963
methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 163061515
2,4-dihydroxy-3-[3-[(1R,5S,8R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
CID 134828048
(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one
CID 24808693
3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 162672038
3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid
CID 54581061
(1S,5S,6R,7R,9S,10R)-5,9-dimethyl-5-prop-2-enyltetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 101449650
(5R,6S)-5-methyl-5-prop-2-enyltetracyclo[7.3.1.17,11.01,6]tetradec-2-en-4-one
CID 102318467
(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 12002656

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid?
The IUPAC name of 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid (CID 135032378) is 3-[(5S)-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-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid?
The canonical SMILES for 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid is C=C1CC23C=CC(=O)[C@@](C)(CCC(=O)O)C2CC1CC3.
What is the InChIKey of 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid?
The InChIKey is OGHRCRHHOJZFHD-XFCAVVGMSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-10-17-7-3-12(11)9-13(17)16(2,6-5-15(19)20)14(18)4-8-17/h4,8,12-13H,1,3,5-7,9-10H2,2H3,(H,19,20)/t12?,13?,16-,17?/m0/s1.
What are the key properties of 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid?
3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid is sourced from PubChem (CID 135032378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).