6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

C11H16F2O2 — CID 123646835

IUPAC6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1OC(=O)C2CC(F)(F)C(C)C(C)C12
InChIInChI=1S/C11H16F2O2/c1-5-6(2)11(12,13)4-8-9(5)7(3)15-10(8)14/h5-9H,4H2,1-3H3
InChIKeyCWABXWJJZNRERV-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.48
Rot. Bonds

About 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 123646835) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID123646835
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1OC(=O)C2CC(F)(F)C(C)C(C)C12
InChIInChI=1S/C11H16F2O2/c1-5-6(2)11(12,13)4-8-9(5)7(3)15-10(8)14/h5-9H,4H2,1-3H3
InChIKeyCWABXWJJZNRERV-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one with MolForge

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Related Compounds

6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 123748267
(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 121450828
5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025691
(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 101381731
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474
(3R,4S,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4S,5R)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5R)-3-amino-4,5-dimethyloxolan-2-one
CID 161481341
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
CID 134836296
(1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
CID 59705345
(3S)-3,4,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 67963166
(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 126659535

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (CID 123646835) is 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is CC1OC(=O)C2CC(F)(F)C(C)C(C)C12.
What is the InChIKey of 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is CWABXWJJZNRERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-5-6(2)11(12,13)4-8-9(5)7(3)15-10(8)14/h5-9H,4H2,1-3H3.
What are the key properties of 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 218.24 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 123646835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).