[(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate

C22H32O5 — CID 23247763

IUPAC[(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CC[C@@H]1[C@H]32
InChIInChI=1S/C22H32O5/c1-12-16-15(22(5)10-6-9-21(3,4)11-22)8-7-14-17(16)20(26-18(12)24)27-19(14)25-13(2)23/h12,14,17,19-20H,6-11H2,1-5H3/t12-,14-,17-,19-,20-,22+/m1/s1
InChIKeyLYEXPFKXURJWNG-MEYBLWIUSA-N
MW376.49 g/mol
LogP4.35
Rot. Bonds2

About [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate

[(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate (PubChem CID 23247763) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate
PubChem CID23247763
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CC[C@@H]1[C@H]32
InChIInChI=1S/C22H32O5/c1-12-16-15(22(5)10-6-9-21(3,4)11-22)8-7-14-17(16)20(26-18(12)24)27-19(14)25-13(2)23/h12,14,17,19-20H,6-11H2,1-5H3/t12-,14-,17-,19-,20-,22+/m1/s1
InChIKeyLYEXPFKXURJWNG-MEYBLWIUSA-N
XLogP4.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate?
The IUPAC name of [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate (CID 23247763) is [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate.
What is the SMILES notation for [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate?
The canonical SMILES for [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate is CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CC[C@@H]1[C@H]32.
What is the InChIKey of [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate?
The InChIKey is LYEXPFKXURJWNG-MEYBLWIUSA-N. The full InChI is InChI=1S/C22H32O5/c1-12-16-15(22(5)10-6-9-21(3,4)11-22)8-7-14-17(16)20(26-18(12)24)27-19(14)25-13(2)23/h12,14,17,19-20H,6-11H2,1-5H3/t12-,14-,17-,19-,20-,22+/m1/s1.
What are the key properties of [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate?
[(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate is sourced from PubChem (CID 23247763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).