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

C19H19O8- — CID 59043307

IUPAC5-[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
SMILESCC1(C)OC(=O)C(=CC=CC=CC=CC2=C([O-])OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-11,20H,1-4H3/p-1
InChIKeyRZLPTCPTXQFCKZ-UHFFFAOYSA-M
MW375.35 g/mol
LogP1.30
Rot. Bonds4

About 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

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 (PubChem CID 59043307) has the molecular formula C19H19O8- and a molecular weight of 375.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID59043307
Molecular FormulaC19H19O8-
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name5-[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
SMILESCC1(C)OC(=O)C(=CC=CC=CC=CC2=C([O-])OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-11,20H,1-4H3/p-1
InChIKeyRZLPTCPTXQFCKZ-UHFFFAOYSA-M
XLogP1.30
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 51.30
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (E)-3-[3,5-bis(acetyloxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
CID 137633256
2,2-Dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
CID 134832258
5-(2,6-Ditert-butyltelluropyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134867598
CID 134971871
CID 134971871
Diethyl 2-ethoxy-6-oxopyran-3,5-dicarboxylate
CID 283480
[5-(acetyloxymethyl)-4-methoxy-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate
CID 101945214
5-[(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 13954421
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)-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
3-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)penta-1,3-dienyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 20754294

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC(=O)C(=CC=CC=CC=CC2=C([O-])OC(C)(C)OC2=O)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is RZLPTCPTXQFCKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-11,20H,1-4H3/p-1.
What are the key properties of 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?
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 has a molecular weight of 375.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59043307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).