methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

C18H24O4 — CID 54584046

IUPACmethyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESC=C1CC23C=CC(=O)[C@@](C)(CCC(=O)OC)C2CC1[C@@H](O)C3
InChIInChI=1S/C18H24O4/c1-11-9-18-7-4-15(20)17(2,6-5-16(21)22-3)14(18)8-12(11)13(19)10-18/h4,7,12-14,19H,1,5-6,8-10H2,2-3H3/t12?,13-,14?,17-,18?/m0/s1
InChIKeyYNZQBHPCQCEONI-PZYMKTKKSA-N
MW304.39 g/mol
LogP2.42
Rot. Bonds3

About methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (PubChem CID 54584046) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
PubChem CID54584046
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESC=C1CC23C=CC(=O)[C@@](C)(CCC(=O)OC)C2CC1[C@@H](O)C3
InChIInChI=1S/C18H24O4/c1-11-9-18-7-4-15(20)17(2,6-5-16(21)22-3)14(18)8-12(11)13(19)10-18/h4,7,12-14,19H,1,5-6,8-10H2,2-3H3/t12?,13-,14?,17-,18?/m0/s1
InChIKeyYNZQBHPCQCEONI-PZYMKTKKSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The IUPAC name of methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (CID 54584046) is methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.
What is the SMILES notation for methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The canonical SMILES for methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is C=C1CC23C=CC(=O)[C@@](C)(CCC(=O)OC)C2CC1[C@@H](O)C3.
What is the InChIKey of methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The InChIKey is YNZQBHPCQCEONI-PZYMKTKKSA-N. The full InChI is InChI=1S/C18H24O4/c1-11-9-18-7-4-15(20)17(2,6-5-16(21)22-3)14(18)8-12(11)13(19)10-18/h4,7,12-14,19H,1,5-6,8-10H2,2-3H3/t12?,13-,14?,17-,18?/m0/s1.
What are the key properties of methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate has a molecular weight of 304.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is sourced from PubChem (CID 54584046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).