5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H20O8 — CID 58831354

IUPAC5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CC=CC=CC2C(=O)OC(C)(C)OC2O)C(=O)O1
InChIInChI=1S/C17H20O8/c1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h5-10,12,18H,1-4H3
InChIKeyIUYDXGHBAOMHMR-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.11
Rot. Bonds3

About 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 58831354) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID58831354
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CC=CC=CC2C(=O)OC(C)(C)OC2O)C(=O)O1
InChIInChI=1S/C17H20O8/c1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h5-10,12,18H,1-4H3
InChIKeyIUYDXGHBAOMHMR-UHFFFAOYSA-N
XLogP1.11
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.11
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 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 58831354) is 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CC=CC=CC2C(=O)OC(C)(C)OC2O)C(=O)O1.
What is the InChIKey of 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IUYDXGHBAOMHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h5-10,12,18H,1-4H3.
What are the key properties of 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 352.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 58831354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).