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

C21H30F2O6 — CID 146557881

IUPAC3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)C1C2OC(C(OC(=O)C3CCCCC3)C2C)C1C(=O)OC(C)C(C)(F)F
InChIInChI=1S/C21H30F2O6/c1-10-16-14(11(2)24)15(20(26)27-12(3)21(4,22)23)18(28-16)17(10)29-19(25)13-8-6-5-7-9-13/h10,12-18H,5-9H2,1-4H3
InChIKeyOFAWBHVXOISGNS-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.30
Rot. Bonds6

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

3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146557881) has the molecular formula C21H30F2O6 and a molecular weight of 416.46 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146557881
Molecular FormulaC21H30F2O6
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)C1C2OC(C(OC(=O)C3CCCCC3)C2C)C1C(=O)OC(C)C(C)(F)F
InChIInChI=1S/C21H30F2O6/c1-10-16-14(11(2)24)15(20(26)27-12(3)21(4,22)23)18(28-16)17(10)29-19(25)13-8-6-5-7-9-13/h10,12-18H,5-9H2,1-4H3
InChIKeyOFAWBHVXOISGNS-UHFFFAOYSA-N
XLogP3.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3,3-difluorobutan-2-yl 3-acetyl-6-(cyclobutanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 146557885
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114
3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58100667
sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 87644659
tert-butyl cyclododecanecarboxylate
CID 154013086
2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 134379849
[(1S)-1-acetyloxyethyl] cyclohexanecarboxylate
CID 70191604
oxetan-2-yl cyclohexanecarboxylate
CID 91463497
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
[4-(cyclohexanecarbonyloxy)cyclohexyl] cyclohexanecarboxylate
CID 118132173
cyclooctyl cyclooctanecarboxylate
CID 57160377
2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
CID 153488211

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 146557881) is 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CC(=O)C1C2OC(C(OC(=O)C3CCCCC3)C2C)C1C(=O)OC(C)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OFAWBHVXOISGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O6/c1-10-16-14(11(2)24)15(20(26)27-12(3)21(4,22)23)18(28-16)17(10)29-19(25)13-8-6-5-7-9-13/h10,12-18H,5-9H2,1-4H3.
What are the key properties of 3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
3,3-difluorobutan-2-yl 3-acetyl-6-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 3.30, 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-(cyclohexanecarbonyloxy)-5-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146557881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).