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

C10H5F3O6 — CID 146820275

IUPAC1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCC12C(=O)OC(=O)C1C1(C(F)(F)F)C(=O)OC(=O)C21
InChIInChI=1S/C10H5F3O6/c1-8-2(4(14)18-6(8)16)9(10(11,12)13)3(8)5(15)19-7(9)17/h2-3H,1H3
InChIKeySBXBKYZJALMTSJ-UHFFFAOYSA-N
MW278.14 g/mol
LogP-0.05
Rot. Bonds

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

1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 146820275) has the molecular formula C10H5F3O6 and a molecular weight of 278.14 g/mol. Its IUPAC name is 1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID146820275
Molecular FormulaC10H5F3O6
Molecular Weight278.14 g/mol
Exact Mass278.00
IUPAC Name1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCC12C(=O)OC(=O)C1C1(C(F)(F)F)C(=O)OC(=O)C21
InChIInChI=1S/C10H5F3O6/c1-8-2(4(14)18-6(8)16)9(10(11,12)13)3(8)5(15)19-7(9)17/h2-3H,1H3
InChIKeySBXBKYZJALMTSJ-UHFFFAOYSA-N
XLogP-0.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 5-0.05
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-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 146820275) is 1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is CC12C(=O)OC(=O)C1C1(C(F)(F)F)C(=O)OC(=O)C21.
What is the InChIKey of 1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is SBXBKYZJALMTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O6/c1-8-2(4(14)18-6(8)16)9(10(11,12)13)3(8)5(15)19-7(9)17/h2-3H,1H3.
What are the key properties of 1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 278.14 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 146820275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).