(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

C20H28O3 — CID 71546129

IUPAC(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
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC[C@H](C)C(=O)O)[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C20H28O3/c1-13(18(22)23)5-4-8-19(3)16-11-15-6-9-20(16,12-14(15)2)10-7-17(19)21/h7,10,13,15-16H,2,4-6,8-9,11-12H2,1,3H3,(H,22,23)/t13-,15-,16-,19-,20+/m0/s1
InChIKeyOTSJYWFBWZYZTG-UTAYDHNUSA-N
MW316.44 g/mol
LogP4.39
Rot. Bonds5

About (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

(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 (PubChem CID 71546129) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71546129
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(CCC[C@H](C)C(=O)O)[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C20H28O3/c1-13(18(22)23)5-4-8-19(3)16-11-15-6-9-20(16,12-14(15)2)10-7-17(19)21/h7,10,13,15-16H,2,4-6,8-9,11-12H2,1,3H3,(H,22,23)/t13-,15-,16-,19-,20+/m0/s1
InChIKeyOTSJYWFBWZYZTG-UTAYDHNUSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC[C@H](C)C(=O)O)[C@@H]2C[C@@H]1CC3.
What is the InChIKey of (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?
The InChIKey is OTSJYWFBWZYZTG-UTAYDHNUSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(18(22)23)5-4-8-19(3)16-11-15-6-9-20(16,12-14(15)2)10-7-17(19)21/h7,10,13,15-16H,2,4-6,8-9,11-12H2,1,3H3,(H,22,23)/t13-,15-,16-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71546129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).