2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione

C27H26O8 — CID 89375628

IUPAC2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC1(C2=CCCC=C2)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C)(C3=CCCC=C3)OC2=O)C(=O)O1
InChIInChI=1S/C27H26O8/c1-26(18-12-6-3-7-13-18)32-22(28)20(23(29)33-26)16-10-5-11-17-21-24(30)34-27(2,35-25(21)31)19-14-8-4-9-15-19/h5-6,8,10-17,28H,3-4,7,9H2,1-2H3/b11-5+,16-10+,21-17-
InChIKeyWTWXBVXKSCWHMO-JDVHPPHZSA-N
MW478.50 g/mol
LogP4.45
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione

2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 89375628) has the molecular formula C27H26O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID89375628
Molecular FormulaC27H26O8
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC1(C2=CCCC=C2)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C)(C3=CCCC=C3)OC2=O)C(=O)O1
InChIInChI=1S/C27H26O8/c1-26(18-12-6-3-7-13-18)32-22(28)20(23(29)33-26)16-10-5-11-17-21-24(30)34-27(2,35-25(21)31)19-14-8-4-9-15-19/h5-6,8,10-17,28H,3-4,7,9H2,1-2H3/b11-5+,16-10+,21-17-
InChIKeyWTWXBVXKSCWHMO-JDVHPPHZSA-N
XLogP4.45
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.45
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 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 89375628) is 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione is CC1(C2=CCCC=C2)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C)(C3=CCCC=C3)OC2=O)C(=O)O1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is WTWXBVXKSCWHMO-JDVHPPHZSA-N. The full InChI is InChI=1S/C27H26O8/c1-26(18-12-6-3-7-13-18)32-22(28)20(23(29)33-26)16-10-5-11-17-21-24(30)34-27(2,35-25(21)31)19-14-8-4-9-15-19/h5-6,8,10-17,28H,3-4,7,9H2,1-2H3/b11-5+,16-10+,21-17-.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 478.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 89375628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).