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

C16H18O7 — CID 168597747

IUPAC2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCOc1ccc(OC)c(OC)c1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H18O7/c1-16(2)22-14(17)10(15(18)23-16)8-9-11(19-3)6-7-12(20-4)13(9)21-5/h6-8H,1-5H3
InChIKeyNMZXDKDQNWZSAQ-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.93
Rot. Bonds4

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

2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168597747) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168597747
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCOc1ccc(OC)c(OC)c1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H18O7/c1-16(2)22-14(17)10(15(18)23-16)8-9-11(19-3)6-7-12(20-4)13(9)21-5/h6-8H,1-5H3
InChIKeyNMZXDKDQNWZSAQ-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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Related Compounds

2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 2733006
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
CID 168599060
5-[(3,5-dimethoxynaphthalen-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599232
5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 101474657
5-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598853
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
5-[(2,4-dibromo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598966
5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599568
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid
CID 168598545
5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600345
5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599536

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione (CID 168597747) is 2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione is COc1ccc(OC)c(OC)c1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is NMZXDKDQNWZSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-16(2)22-14(17)10(15(18)23-16)8-9-11(19-3)6-7-12(20-4)13(9)21-5/h6-8H,1-5H3.
What are the key properties of 2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2,3,6-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-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168597747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).