6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

C11H16F2O3 — CID 123748267

IUPAC6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1OC(=O)C2CC(F)(F)C(C)C(CO)C12
InChIInChI=1S/C11H16F2O3/c1-5-8(4-14)9-6(2)16-10(15)7(9)3-11(5,12)13/h5-9,14H,3-4H2,1-2H3
InChIKeyTZMOGNQILVEQGA-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.45
Rot. Bonds1

About 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one

6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 123748267) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID123748267
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Name6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1OC(=O)C2CC(F)(F)C(C)C(CO)C12
InChIInChI=1S/C11H16F2O3/c1-5-8(4-14)9-6(2)16-10(15)7(9)3-11(5,12)13/h5-9,14H,3-4H2,1-2H3
InChIKeyTZMOGNQILVEQGA-UHFFFAOYSA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one with MolForge

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Related Compounds

6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 123646835
(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025691
(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 121450828
[(1R)-2,2-difluorocyclopropyl]methanol
CID 7171885
(4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 66795801
(3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one
CID 129098089
(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
CID 10216217
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
[(2R)-3,3-difluoro-5-methyloxolan-2-yl]methanol
CID 88976409
3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
CID 13477302

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one (CID 123748267) is 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is CC1OC(=O)C2CC(F)(F)C(C)C(CO)C12.
What is the InChIKey of 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is TZMOGNQILVEQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-5-8(4-14)9-6(2)16-10(15)7(9)3-11(5,12)13/h5-9,14H,3-4H2,1-2H3.
What are the key properties of 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one?
6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 234.24 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 123748267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).