5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

C15H15O8- — CID 59043311

IUPAC5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
SMILESCC1(C)OC(=O)C(=CC=CC2=C([O-])OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C15H16O8/c1-14(2)20-10(16)8(11(17)21-14)6-5-7-9-12(18)22-15(3,4)23-13(9)19/h5-7,16H,1-4H3/p-1
InChIKeyHDPKNZNZFWYAIJ-UHFFFAOYSA-M
MW323.28 g/mol
LogP0.19
Rot. Bonds2

About 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate (PubChem CID 59043311) has the molecular formula C15H15O8- and a molecular weight of 323.28 g/mol. Its IUPAC name is 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

Compound Name5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
PubChem CID59043311
Molecular FormulaC15H15O8-
Molecular Weight323.28 g/mol
Exact Mass323.08
IUPAC Name5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
SMILESCC1(C)OC(=O)C(=CC=CC2=C([O-])OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C15H16O8/c1-14(2)20-10(16)8(11(17)21-14)6-5-7-9-12(18)22-15(3,4)23-13(9)19/h5-7,16H,1-4H3/p-1
InChIKeyHDPKNZNZFWYAIJ-UHFFFAOYSA-M
XLogP0.19
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 50.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The IUPAC name of 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate (CID 59043311) is 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate.
What is the SMILES notation for 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The canonical SMILES for 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate is CC1(C)OC(=O)C(=CC=CC2=C([O-])OC(C)(C)OC2=O)C(=O)O1.
What is the InChIKey of 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The InChIKey is HDPKNZNZFWYAIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16O8/c1-14(2)20-10(16)8(11(17)21-14)6-5-7-9-12(18)22-15(3,4)23-13(9)19/h5-7,16H,1-4H3/p-1.
What are the key properties of 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate has a molecular weight of 323.28 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 59043311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).