[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate

C22H32O4 — CID 162943642

IUPAC[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)[C@H]2C[C@@H]2C2=C(COC2=O)[C@@H]1[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-12(2)7-6-8-13(3)20-18-11-25-22(24)21(18)17-10-16(17)14(4)9-19(20)26-15(5)23/h7,13-14,16-17,19-20H,6,8-11H2,1-5H3/t13-,14-,16+,17-,19+,20-/m0/s1
InChIKeyOGYMASQTERCZQQ-ZGPGDLDWSA-N
MW360.49 g/mol
LogP4.45
Rot. Bonds5

About [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate

[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate (PubChem CID 162943642) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
PubChem CID162943642
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)[C@H]2C[C@@H]2C2=C(COC2=O)[C@@H]1[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-12(2)7-6-8-13(3)20-18-11-25-22(24)21(18)17-10-16(17)14(4)9-19(20)26-15(5)23/h7,13-14,16-17,19-20H,6,8-11H2,1-5H3/t13-,14-,16+,17-,19+,20-/m0/s1
InChIKeyOGYMASQTERCZQQ-ZGPGDLDWSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate?
The IUPAC name of [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate (CID 162943642) is [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate.
What is the SMILES notation for [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate?
The canonical SMILES for [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate is CC(=O)O[C@@H]1C[C@H](C)[C@H]2C[C@@H]2C2=C(COC2=O)[C@@H]1[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate?
The InChIKey is OGYMASQTERCZQQ-ZGPGDLDWSA-N. The full InChI is InChI=1S/C22H32O4/c1-12(2)7-6-8-13(3)20-18-11-25-22(24)21(18)17-10-16(17)14(4)9-19(20)26-15(5)23/h7,13-14,16-17,19-20H,6,8-11H2,1-5H3/t13-,14-,16+,17-,19+,20-/m0/s1.
What are the key properties of [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate?
[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate is sourced from PubChem (CID 162943642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).