tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

C20H28O4 — CID 135031506

IUPACtert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@]1(C)C(=O)C=CC23CCC(CC21)C(=O)C3
InChIInChI=1S/C20H28O4/c1-18(2,3)24-17(23)7-8-19(4)15-11-13-5-9-20(15,12-14(13)21)10-6-16(19)22/h6,10,13,15H,5,7-9,11-12H2,1-4H3/t13?,15?,19-,20?/m0/s1
InChIKeyNGXQDJVVRWZNKO-GRDFBFMFSA-N
MW332.44 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (PubChem CID 135031506) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
PubChem CID135031506
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nametert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@]1(C)C(=O)C=CC23CCC(CC21)C(=O)C3
InChIInChI=1S/C20H28O4/c1-18(2,3)24-17(23)7-8-19(4)15-11-13-5-9-20(15,12-14(13)21)10-6-16(19)22/h6,10,13,15H,5,7-9,11-12H2,1-4H3/t13?,15?,19-,20?/m0/s1
InChIKeyNGXQDJVVRWZNKO-GRDFBFMFSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The IUPAC name of tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (CID 135031506) is tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.
What is the SMILES notation for tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The canonical SMILES for tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C)C(=O)C=CC23CCC(CC21)C(=O)C3.
What is the InChIKey of tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The InChIKey is NGXQDJVVRWZNKO-GRDFBFMFSA-N. The full InChI is InChI=1S/C20H28O4/c1-18(2,3)24-17(23)7-8-19(4)15-11-13-5-9-20(15,12-14(13)21)10-6-16(19)22/h6,10,13,15H,5,7-9,11-12H2,1-4H3/t13?,15?,19-,20?/m0/s1.
What are the key properties of tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate has a molecular weight of 332.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is sourced from PubChem (CID 135031506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).