3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C27H28O8 — CID 90978245

IUPAC3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CC(C=C1C(=O)OC2(CCCCC2)OC1=O)c1ccccc1
InChIInChI=1S/C27H28O8/c28-22-20(23(29)33-26(32-22)12-6-2-7-13-26)16-19(18-10-4-1-5-11-18)17-21-24(30)34-27(35-25(21)31)14-8-3-9-15-27/h1,4-5,10-11,16-17,19H,2-3,6-9,12-15H2
InChIKeyHSFZHGAZNLGITR-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.14
Rot. Bonds3

About 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 90978245) has the molecular formula C27H28O8 and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID90978245
Molecular FormulaC27H28O8
Molecular Weight480.51 g/mol
Exact Mass480.18
IUPAC Name3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CC(C=C1C(=O)OC2(CCCCC2)OC1=O)c1ccccc1
InChIInChI=1S/C27H28O8/c28-22-20(23(29)33-26(32-22)12-6-2-7-13-26)16-19(18-10-4-1-5-11-18)17-21-24(30)34-27(35-25(21)31)14-8-3-9-15-27/h1,4-5,10-11,16-17,19H,2-3,6-9,12-15H2
InChIKeyHSFZHGAZNLGITR-UHFFFAOYSA-N
XLogP4.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione with MolForge

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Related Compounds

3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 30850470
(2S)-2-phenyl-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)acetamide
CID 35644639
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 139662377
3-[(1,3-benzothiazol-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 950941
2-[[(1R)-1-phenylethyl]amino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9248531
2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one
CID 86108964
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 2907617
3-methylidene-1,5-dioxaspiro[5.6]dodecane-2,4-dione
CID 139694670
3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 21058291
spiro[3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-4,1'-cyclobutane]-2,6-dione
CID 141158526
1-[fluoro(phenyl)methyl]cyclopentane-1-carboxylic acid
CID 105479066

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 90978245) is 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=CC(C=C1C(=O)OC2(CCCCC2)OC1=O)c1ccccc1.
What is the InChIKey of 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is HSFZHGAZNLGITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O8/c28-22-20(23(29)33-26(32-22)12-6-2-7-13-26)16-19(18-10-4-1-5-11-18)17-21-24(30)34-27(35-25(21)31)14-8-3-9-15-27/h1,4-5,10-11,16-17,19H,2-3,6-9,12-15H2.
What are the key properties of 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 480.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 90978245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).