5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate

C23H27O8- — CID 58282964

IUPAC5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
SMILESCCC1(CC)OC(=O)C(=C/C=C/C=C/C=C/C2=C([O-])OC(CC)(CC)OC2=O)C(=O)O1
InChIInChI=1S/C23H28O8/c1-5-22(6-2)28-18(24)16(19(25)29-22)14-12-10-9-11-13-15-17-20(26)30-23(7-3,8-4)31-21(17)27/h9-15,24H,5-8H2,1-4H3/p-1/b10-9+,13-11+,14-12+
InChIKeyPSSRVRRTAVMALF-RODRCMNRSA-M
MW431.46 g/mol
LogP2.86
Rot. Bonds8

About 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate

5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate (PubChem CID 58282964) has the molecular formula C23H27O8- and a molecular weight of 431.46 g/mol. Its IUPAC name is 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

Compound Name5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
PubChem CID58282964
Molecular FormulaC23H27O8-
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
SMILESCCC1(CC)OC(=O)C(=C/C=C/C=C/C=C/C2=C([O-])OC(CC)(CC)OC2=O)C(=O)O1
InChIInChI=1S/C23H28O8/c1-5-22(6-2)28-18(24)16(19(25)29-22)14-12-10-9-11-13-15-17-20(26)30-23(7-3,8-4)31-21(17)27/h9-15,24H,5-8H2,1-4H3/p-1/b10-9+,13-11+,14-12+
InChIKeyPSSRVRRTAVMALF-RODRCMNRSA-M
XLogP2.86
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.86
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'}

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Related Compounds

2,2-Dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylene]-1,3-dioxane-4,6-dione
CID 71595417
2,2-Dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
CID 134832258
Carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron
CID 134888222
CID 134971871
CID 134971871
[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
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
5-[(2E)-2-[3-[(E)-2-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 22976723
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

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate?
The IUPAC name of 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate (CID 58282964) is 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate.
What is the SMILES notation for 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate?
The canonical SMILES for 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate is CCC1(CC)OC(=O)C(=C/C=C/C=C/C=C/C2=C([O-])OC(CC)(CC)OC2=O)C(=O)O1.
What is the InChIKey of 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate?
The InChIKey is PSSRVRRTAVMALF-RODRCMNRSA-M. The full InChI is InChI=1S/C23H28O8/c1-5-22(6-2)28-18(24)16(19(25)29-22)14-12-10-9-11-13-15-17-20(26)30-23(7-3,8-4)31-21(17)27/h9-15,24H,5-8H2,1-4H3/p-1/b10-9+,13-11+,14-12+.
What are the key properties of 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate?
5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate has a molecular weight of 431.46 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 58282964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).