1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C9H5FO6 — CID 91333579

IUPAC1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCC12C(=O)OC(=O)C1C1(F)C(=O)OC(=O)C21
InChIInChI=1S/C9H5FO6/c1-8-2(4(11)15-6(8)13)9(10)3(8)5(12)16-7(9)14/h2-3H,1H3
InChIKeyBBQQSNCGVDMUJK-UHFFFAOYSA-N
MW228.13 g/mol
LogP-0.89
Rot. Bonds

About 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 91333579) has the molecular formula C9H5FO6 and a molecular weight of 228.13 g/mol. Its IUPAC name is 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID91333579
Molecular FormulaC9H5FO6
Molecular Weight228.13 g/mol
Exact Mass228.01
IUPAC Name1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCC12C(=O)OC(=O)C1C1(F)C(=O)OC(=O)C21
InChIInChI=1S/C9H5FO6/c1-8-2(4(11)15-6(8)13)9(10)3(8)5(12)16-7(9)14/h2-3H,1H3
InChIKeyBBQQSNCGVDMUJK-UHFFFAOYSA-N
XLogP-0.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 91333579) is 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is CC12C(=O)OC(=O)C1C1(F)C(=O)OC(=O)C21.
What is the InChIKey of 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is BBQQSNCGVDMUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO6/c1-8-2(4(11)15-6(8)13)9(10)3(8)5(12)16-7(9)14/h2-3H,1H3.
What are the key properties of 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 228.13 g/mol, XLogP of -0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 91333579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).