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

C18H24O4 — CID 70697946

IUPACmethyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC)[C@@H]2C[C@@H]1C[C@H]3O
InChIInChI=1S/C18H24O4/c1-11-10-18-7-4-14(19)17(2,6-5-16(21)22-3)13(18)8-12(11)9-15(18)20/h4,7,12-13,15,20H,1,5-6,8-10H2,2-3H3/t12-,13+,15-,17+,18+/m1/s1
InChIKeySFPJDANZIPLSTD-ASZYTAPTSA-N
MW304.39 g/mol
LogP2.42
Rot. Bonds3

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

methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (PubChem CID 70697946) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
PubChem CID70697946
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC)[C@@H]2C[C@@H]1C[C@H]3O
InChIInChI=1S/C18H24O4/c1-11-10-18-7-4-14(19)17(2,6-5-16(21)22-3)13(18)8-12(11)9-15(18)20/h4,7,12-13,15,20H,1,5-6,8-10H2,2-3H3/t12-,13+,15-,17+,18+/m1/s1
InChIKeySFPJDANZIPLSTD-ASZYTAPTSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The IUPAC name of methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (CID 70697946) is methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The canonical SMILES for methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC)[C@@H]2C[C@@H]1C[C@H]3O.
What is the InChIKey of methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The InChIKey is SFPJDANZIPLSTD-ASZYTAPTSA-N. The full InChI is InChI=1S/C18H24O4/c1-11-10-18-7-4-14(19)17(2,6-5-16(21)22-3)13(18)8-12(11)9-15(18)20/h4,7,12-13,15,20H,1,5-6,8-10H2,2-3H3/t12-,13+,15-,17+,18+/m1/s1.
What are the key properties of methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
methyl 3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-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-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is sourced from PubChem (CID 70697946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).