5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H17FO8 — CID 118667685

IUPAC5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2C=CC(C3C(=O)OC(C)(C)OC3=O)C=C2F)C(=O)O1
InChIInChI=1S/C18H17FO8/c1-17(2)24-13(20)11(14(21)25-17)8-5-6-9(10(19)7-8)12-15(22)26-18(3,4)27-16(12)23/h5-8,11H,1-4H3
InChIKeyXGPLMTQNGRDDRH-UHFFFAOYSA-N
MW380.32 g/mol
LogP1.61
Rot. Bonds1

About 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 118667685) has the molecular formula C18H17FO8 and a molecular weight of 380.32 g/mol. Its IUPAC name is 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID118667685
Molecular FormulaC18H17FO8
Molecular Weight380.32 g/mol
Exact Mass380.09
IUPAC Name5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2C=CC(C3C(=O)OC(C)(C)OC3=O)C=C2F)C(=O)O1
InChIInChI=1S/C18H17FO8/c1-17(2)24-13(20)11(14(21)25-17)8-5-6-9(10(19)7-8)12-15(22)26-18(3,4)27-16(12)23/h5-8,11H,1-4H3
InChIKeyXGPLMTQNGRDDRH-UHFFFAOYSA-N
XLogP1.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 118667685) is 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2C=CC(C3C(=O)OC(C)(C)OC3=O)C=C2F)C(=O)O1.
What is the InChIKey of 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XGPLMTQNGRDDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO8/c1-17(2)24-13(20)11(14(21)25-17)8-5-6-9(10(19)7-8)12-15(22)26-18(3,4)27-16(12)23/h5-8,11H,1-4H3.
What are the key properties of 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 380.32 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 118667685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).