[(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate

C21H24O6 — CID 139038450

IUPAC[(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate
SMILESCC(=O)O[C@]1(C)C(=O)[C@@]23C=C[C@@H]1C[C@@H]2C(=O)OC[C@]31CC(C)(C)C=CC1=O
InChIInChI=1S/C21H24O6/c1-12(22)27-19(4)13-5-8-21(17(19)25)14(9-13)16(24)26-11-20(21)10-18(2,3)7-6-15(20)23/h5-8,13-14H,9-11H2,1-4H3/t13-,14-,19+,20+,21-/m1/s1
InChIKeyOILQACDSBSGTSE-OLCQONNLSA-N
MW372.42 g/mol
LogP2.17
Rot. Bonds1

About [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate

[(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate (PubChem CID 139038450) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate
PubChem CID139038450
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate
SMILESCC(=O)O[C@]1(C)C(=O)[C@@]23C=C[C@@H]1C[C@@H]2C(=O)OC[C@]31CC(C)(C)C=CC1=O
InChIInChI=1S/C21H24O6/c1-12(22)27-19(4)13-5-8-21(17(19)25)14(9-13)16(24)26-11-20(21)10-18(2,3)7-6-15(20)23/h5-8,13-14H,9-11H2,1-4H3/t13-,14-,19+,20+,21-/m1/s1
InChIKeyOILQACDSBSGTSE-OLCQONNLSA-N
XLogP2.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate?
The IUPAC name of [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate (CID 139038450) is [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate.
What is the SMILES notation for [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate?
The canonical SMILES for [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate is CC(=O)O[C@]1(C)C(=O)[C@@]23C=C[C@@H]1C[C@@H]2C(=O)OC[C@]31CC(C)(C)C=CC1=O.
What is the InChIKey of [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate?
The InChIKey is OILQACDSBSGTSE-OLCQONNLSA-N. The full InChI is InChI=1S/C21H24O6/c1-12(22)27-19(4)13-5-8-21(17(19)25)14(9-13)16(24)26-11-20(21)10-18(2,3)7-6-15(20)23/h5-8,13-14H,9-11H2,1-4H3/t13-,14-,19+,20+,21-/m1/s1.
What are the key properties of [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate?
[(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate has a molecular weight of 372.42 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,8S,9S)-3',3',9-trimethyl-5,6',10-trioxospiro[4-oxatricyclo[6.2.2.01,6]dodec-11-ene-2,5'-cyclohexene]-9-yl] acetate is sourced from PubChem (CID 139038450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).