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

C21H20O6 — CID 561909

IUPAC5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C21H20O6/c1-21(2)26-19(22)16(20(23)27-21)11-15-9-10-17(18(12-15)24-3)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyJLHHLICVHHHLEV-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.49
Rot. Bonds5

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

5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 561909) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID561909
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C21H20O6/c1-21(2)26-19(22)16(20(23)27-21)11-15-9-10-17(18(12-15)24-3)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyJLHHLICVHHHLEV-UHFFFAOYSA-N
XLogP3.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 561909) is 5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1.
What is the InChIKey of 5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JLHHLICVHHHLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-21(2)26-19(22)16(20(23)27-21)11-15-9-10-17(18(12-15)24-3)25-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of 5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 368.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 561909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).