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

C16H20O7 — CID 71595417

IUPAC2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCOC1=CC(OC)=C(C=C2C(=O)OC(C)(C)OC2=O)CC1OC
InChIInChI=1S/C16H20O7/c1-16(2)22-14(17)10(15(18)23-16)6-9-7-12(20-4)13(21-5)8-11(9)19-3/h6,8,12H,7H2,1-5H3
InChIKeyRGNAOGNQIQLLGH-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.60
Rot. Bonds4

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

2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 71595417) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID71595417
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCOC1=CC(OC)=C(C=C2C(=O)OC(C)(C)OC2=O)CC1OC
InChIInChI=1S/C16H20O7/c1-16(2)22-14(17)10(15(18)23-16)6-9-7-12(20-4)13(21-5)8-11(9)19-3/h6,8,12H,7H2,1-5H3
InChIKeyRGNAOGNQIQLLGH-UHFFFAOYSA-N
XLogP1.60
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.60
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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Related Compounds

(2R,10aR)-10a-methoxy-2-prop-1-en-2-yl-2,3-dihydropyrano[3,2-g][1,4]benzodioxine-7,10-dione
CID 163049615
methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
CID 135039393
5-[3-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-2-propyl-1,3-dioxin-4-olate
CID 57549083
5-[5-(4-Methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57553802
12-[(2E,4E)-5-[2-(methoxymethyl)-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-methyl-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate
CID 57648747
5-[(1E,3E)-5-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
CID 58282962
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
5-[(E)-3-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
CID 59079279
2-Methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
CID 59289953
2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
CID 118566207
5-[(4-Cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 145400904
[1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate
CID 155669457

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione (CID 71595417) is 2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione is COC1=CC(OC)=C(C=C2C(=O)OC(C)(C)OC2=O)CC1OC.
What is the InChIKey of 2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is RGNAOGNQIQLLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-16(2)22-14(17)10(15(18)23-16)6-9-7-12(20-4)13(21-5)8-11(9)19-3/h6,8,12H,7H2,1-5H3.
What are the key properties of 2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 324.33 g/mol, XLogP of 1.60, 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-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71595417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).