3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one

C11H14F2O3 — CID 142960787

IUPAC3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)OC1C=CC2C(C1)OC(=O)C2(F)F
InChIInChI=1S/C11H14F2O3/c1-6(2)15-7-3-4-8-9(5-7)16-10(14)11(8,12)13/h3-4,6-9H,5H2,1-2H3
InChIKeyXODOHABHBWLLES-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.92
Rot. Bonds2

About 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one

3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 142960787) has the molecular formula C11H14F2O3 and a molecular weight of 232.23 g/mol. Its IUPAC name is 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID142960787
Molecular FormulaC11H14F2O3
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)OC1C=CC2C(C1)OC(=O)C2(F)F
InChIInChI=1S/C11H14F2O3/c1-6(2)15-7-3-4-8-9(5-7)16-10(14)11(8,12)13/h3-4,6-9H,5H2,1-2H3
InChIKeyXODOHABHBWLLES-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one with MolForge

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
Wine lactone, (3S, 3aR, 7aR)
CID 10511262
(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(trifluoromethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 122185355
(3aS,6E,10E,11aR)-6-(difluoromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 172466746
(3aS,6E,10E,11aR)-6-(fluoromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 172467375
3a,4,5,7a-tetrahydro-2(3H)-benzofuranone
CID 12368300
Wine lactone, (3R, 3aS, 7aS)
CID 10535063
ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134965497
(3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408884
cis 3a,4,5,7a-tetrahydro-2(3H)-benzofuranone
CID 11205783
7-Oxabicyclo[4.3.0]non-2-en-8-one
CID 12201279

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one (CID 142960787) is 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one is CC(C)OC1C=CC2C(C1)OC(=O)C2(F)F.
What is the InChIKey of 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is XODOHABHBWLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3/c1-6(2)15-7-3-4-8-9(5-7)16-10(14)11(8,12)13/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one?
3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 232.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 142960787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).