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

C25H28O8 — CID 13008213

IUPAC3-[(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
SMILESO=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C=C/C1=C(O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C25H28O8/c26-20-18(21(27)31-24(30-20)14-8-4-9-15-24)12-6-2-1-3-7-13-19-22(28)32-25(33-23(19)29)16-10-5-11-17-25/h1-3,6-7,12-13,26H,4-5,8-11,14-17H2/b2-1+,7-3+,12-6+
InChIKeySVUQVSFPOAJHAD-BCPZQFGSSA-N
MW456.49 g/mol
LogP4.35
Rot. Bonds4

About 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

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 (PubChem CID 13008213) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID13008213
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name3-[(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
SMILESO=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C=C/C1=C(O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C25H28O8/c26-20-18(21(27)31-24(30-20)14-8-4-9-15-24)12-6-2-1-3-7-13-19-22(28)32-25(33-23(19)29)16-10-5-11-17-25/h1-3,6-7,12-13,26H,4-5,8-11,14-17H2/b2-1+,7-3+,12-6+
InChIKeySVUQVSFPOAJHAD-BCPZQFGSSA-N
XLogP4.35
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C=C/C1=C(O)OC2(CCCCC2)OC1=O.
What is the InChIKey of 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?
The InChIKey is SVUQVSFPOAJHAD-BCPZQFGSSA-N. The full InChI is InChI=1S/C25H28O8/c26-20-18(21(27)31-24(30-20)14-8-4-9-15-24)12-6-2-1-3-7-13-19-22(28)32-25(33-23(19)29)16-10-5-11-17-25/h1-3,6-7,12-13,26H,4-5,8-11,14-17H2/b2-1+,7-3+,12-6+.
What are the key properties of 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?
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 has a molecular weight of 456.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 13008213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).