3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C19H26F2O6 — CID 146557885

IUPAC3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)C1C2OC(C(OC(=O)C3CCC3)C2C)C1C(=O)OC(C)C(C)(F)F
InChIInChI=1S/C19H26F2O6/c1-8-14-12(9(2)22)13(18(24)25-10(3)19(4,20)21)16(26-14)15(8)27-17(23)11-6-5-7-11/h8,10-16H,5-7H2,1-4H3
InChIKeyGTBNUZBPGVUHGF-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.52
Rot. Bonds6

About 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146557885) has the molecular formula C19H26F2O6 and a molecular weight of 388.41 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146557885
Molecular FormulaC19H26F2O6
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)C1C2OC(C(OC(=O)C3CCC3)C2C)C1C(=O)OC(C)C(C)(F)F
InChIInChI=1S/C19H26F2O6/c1-8-14-12(9(2)22)13(18(24)25-10(3)19(4,20)21)16(26-14)15(8)27-17(23)11-6-5-7-11/h8,10-16H,5-7H2,1-4H3
InChIKeyGTBNUZBPGVUHGF-UHFFFAOYSA-N
XLogP2.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 146557885) is 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CC(=O)C1C2OC(C(OC(=O)C3CCC3)C2C)C1C(=O)OC(C)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GTBNUZBPGVUHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O6/c1-8-14-12(9(2)22)13(18(24)25-10(3)19(4,20)21)16(26-14)15(8)27-17(23)11-6-5-7-11/h8,10-16H,5-7H2,1-4H3.
What are the key properties of 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146557885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).