5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate

C17H17O12- — CID 20754288

IUPAC5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate
SMILESO=C1OC(CO)(CO)OC(=O)C1=C/C=C/C=C/C1=C([O-])OC(CO)(CO)OC1=O
InChIInChI=1S/C17H18O12/c18-6-16(7-19)26-12(22)10(13(23)27-16)4-2-1-3-5-11-14(24)28-17(8-20,9-21)29-15(11)25/h1-5,18-22H,6-9H2/p-1/b3-1+,4-2+
InChIKeyOSKZKVMHIZAZCV-ZPUQHVIOSA-M
MW413.31 g/mol
LogP-3.37
Rot. Bonds7

About 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate

5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate (PubChem CID 20754288) has the molecular formula C17H17O12- and a molecular weight of 413.31 g/mol. Its IUPAC name is 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

Compound Name5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate
PubChem CID20754288
Molecular FormulaC17H17O12-
Molecular Weight413.31 g/mol
Exact Mass413.07
IUPAC Name5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate
SMILESO=C1OC(CO)(CO)OC(=O)C1=C/C=C/C=C/C1=C([O-])OC(CO)(CO)OC1=O
InChIInChI=1S/C17H18O12/c18-6-16(7-19)26-12(22)10(13(23)27-16)4-2-1-3-5-11-14(24)28-17(8-20,9-21)29-15(11)25/h1-5,18-22H,6-9H2/p-1/b3-1+,4-2+
InChIKeyOSKZKVMHIZAZCV-ZPUQHVIOSA-M
XLogP-3.37
TPSA192.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 5-3.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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Related Compounds

5-[(E)-3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650820
5-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650822
5-[(2E,4E,6E)-7-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650824
5-[(1E,3E,5E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 22976727
5-[3-(4-Hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57549084
5-[5-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 57553758
5-[5-(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57553759
5-[5-(4-Methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57553802
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
2-Ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 58831356
5-[5-(4-Hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59043293
5-[7-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 59043307

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate?
The IUPAC name of 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate (CID 20754288) is 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate.
What is the SMILES notation for 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate?
The canonical SMILES for 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate is O=C1OC(CO)(CO)OC(=O)C1=C/C=C/C=C/C1=C([O-])OC(CO)(CO)OC1=O.
What is the InChIKey of 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate?
The InChIKey is OSKZKVMHIZAZCV-ZPUQHVIOSA-M. The full InChI is InChI=1S/C17H18O12/c18-6-16(7-19)26-12(22)10(13(23)27-16)4-2-1-3-5-11-14(24)28-17(8-20,9-21)29-15(11)25/h1-5,18-22H,6-9H2/p-1/b3-1+,4-2+.
What are the key properties of 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate?
5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate has a molecular weight of 413.31 g/mol, XLogP of -3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 20754288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).