[(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate

C22H30O4 — CID 101239631

IUPAC[(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
SMILESC=C(C)C1/C=C\C(C)C(=O)C2CC(C)C(OC(C)=O)/C2=C/C(C)C(=O)C1
InChIInChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+
InChIKeyXSEUJTRCOWEKGS-ZPQONNSUSA-N
MW358.48 g/mol
LogP4.06
Rot. Bonds2

About [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate

[(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate (PubChem CID 101239631) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate.

Molecular Properties

Compound Name[(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
PubChem CID101239631
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
SMILESC=C(C)C1/C=C\C(C)C(=O)C2CC(C)C(OC(C)=O)/C2=C/C(C)C(=O)C1
InChIInChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+
InChIKeyXSEUJTRCOWEKGS-ZPQONNSUSA-N
XLogP4.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

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[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308
(1S,4S,6R)-6-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 130905987
[(1S,2R,3R,6S,7S,8R)-6-hydroxy-4-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 11053576
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate
CID 134859367
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(4R,6S)-4-tert-butylperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene
CID 91749646
(6-methyl-5-oxo-2H-pyran-2-yl) acetate
CID 13031642
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936

Frequently Asked Questions

What is the IUPAC name of [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate?
The IUPAC name of [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate (CID 101239631) is [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate.
What is the SMILES notation for [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate?
The canonical SMILES for [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate is C=C(C)C1/C=C\C(C)C(=O)C2CC(C)C(OC(C)=O)/C2=C/C(C)C(=O)C1.
What is the InChIKey of [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate?
The InChIKey is XSEUJTRCOWEKGS-ZPQONNSUSA-N. The full InChI is InChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+.
What are the key properties of [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate?
[(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aE,9Z)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate is sourced from PubChem (CID 101239631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).