2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione

C16H18O7 — CID 2733006

IUPAC2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(OC)c1OC
InChIInChI=1S/C16H18O7/c1-16(2)22-14(17)10(15(18)23-16)8-9-6-7-11(19-3)13(21-5)12(9)20-4/h6-8H,1-5H3
InChIKeyYKRQNGHPSCILLN-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.93
Rot. Bonds4

About 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 2733006) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID2733006
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(OC)c1OC
InChIInChI=1S/C16H18O7/c1-16(2)22-14(17)10(15(18)23-16)8-9-6-7-11(19-3)13(21-5)12(9)20-4/h6-8H,1-5H3
InChIKeyYKRQNGHPSCILLN-UHFFFAOYSA-N
XLogP1.93
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione (CID 2733006) is 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione is COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is YKRQNGHPSCILLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-16(2)22-14(17)10(15(18)23-16)8-9-6-7-11(19-3)13(21-5)12(9)20-4/h6-8H,1-5H3.
What are the key properties of 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 322.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2733006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).