3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione

C26H32O9 — CID 20650810

IUPAC3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOC(=C\C=C1C(=O)OC2(CCCCC2C)OC1=O)/C=C/C1=C(O)OC2(CCCCC2C)OC1=O
InChIInChI=1S/C26H32O9/c1-16-8-4-6-14-25(16)32-21(27)19(22(28)33-25)12-10-18(31-3)11-13-20-23(29)34-26(35-24(20)30)15-7-5-9-17(26)2/h10-13,16-17,27H,4-9,14-15H2,1-3H3/b12-10+,18-11-,20-13-
InChIKeyKHFTZAFXUPUWNN-DELJZLHISA-N
MW488.53 g/mol
LogP4.26
Rot. Bonds4

About 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 20650810) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID20650810
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOC(=C\C=C1C(=O)OC2(CCCCC2C)OC1=O)/C=C/C1=C(O)OC2(CCCCC2C)OC1=O
InChIInChI=1S/C26H32O9/c1-16-8-4-6-14-25(16)32-21(27)19(22(28)33-25)12-10-18(31-3)11-13-20-23(29)34-26(35-24(20)30)15-7-5-9-17(26)2/h10-13,16-17,27H,4-9,14-15H2,1-3H3/b12-10+,18-11-,20-13-
InChIKeyKHFTZAFXUPUWNN-DELJZLHISA-N
XLogP4.26
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione with MolForge

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Related Compounds

3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 13008211
3-[(2E,4E,6E)-7-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)hepta-2,4,6-trienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 13008213
5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione
CID 13008214
11-methyl-3-[(1E,3E)-5-(11-methyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)penta-1,3-dienyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 18335867
3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 20650807
3-[(2E,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-4-methylpenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 20650809
3-[(2E,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 20650811
5-[(2E,4E,6E)-7-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650823
2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate
CID 20754277
3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 20754292
3-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)penta-1,3-dienyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 20754294
3-[3-(2,4-Dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-methylprop-1-enyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 57553652

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 20650810) is 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione is COC(=C\C=C1C(=O)OC2(CCCCC2C)OC1=O)/C=C/C1=C(O)OC2(CCCCC2C)OC1=O.
What is the InChIKey of 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is KHFTZAFXUPUWNN-DELJZLHISA-N. The full InChI is InChI=1S/C26H32O9/c1-16-8-4-6-14-25(16)32-21(27)19(22(28)33-25)12-10-18(31-3)11-13-20-23(29)34-26(35-24(20)30)15-7-5-9-17(26)2/h10-13,16-17,27H,4-9,14-15H2,1-3H3/b12-10+,18-11-,20-13-.
What are the key properties of 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 488.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 20650810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).