[3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate

C17H22F4O6 — CID 118261311

IUPAC[3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate
SMILESCCC(F)(F)C(=O)OCC1COC2(O1)C1CCC(C1)C2OC(=O)C(C)(F)F
InChIInChI=1S/C17H22F4O6/c1-3-16(20,21)14(23)24-7-11-8-25-17(27-11)10-5-4-9(6-10)12(17)26-13(22)15(2,18)19/h9-12H,3-8H2,1-2H3
InChIKeyYSYDKLZEVRPWLK-UHFFFAOYSA-N
MW398.35 g/mol
LogP2.68
Rot. Bonds6

About [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate

[3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate (PubChem CID 118261311) has the molecular formula C17H22F4O6 and a molecular weight of 398.35 g/mol. Its IUPAC name is [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate.

Molecular Properties

Compound Name[3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate
PubChem CID118261311
Molecular FormulaC17H22F4O6
Molecular Weight398.35 g/mol
Exact Mass398.14
IUPAC Name[3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate
SMILESCCC(F)(F)C(=O)OCC1COC2(O1)C1CCC(C1)C2OC(=O)C(C)(F)F
InChIInChI=1S/C17H22F4O6/c1-3-16(20,21)14(23)24-7-11-8-25-17(27-11)10-5-4-9(6-10)12(17)26-13(22)15(2,18)19/h9-12H,3-8H2,1-2H3
InChIKeyYSYDKLZEVRPWLK-UHFFFAOYSA-N
XLogP2.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate?
The IUPAC name of [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate (CID 118261311) is [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate.
What is the SMILES notation for [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate?
The canonical SMILES for [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate is CCC(F)(F)C(=O)OCC1COC2(O1)C1CCC(C1)C2OC(=O)C(C)(F)F.
What is the InChIKey of [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate?
The InChIKey is YSYDKLZEVRPWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4O6/c1-3-16(20,21)14(23)24-7-11-8-25-17(27-11)10-5-4-9(6-10)12(17)26-13(22)15(2,18)19/h9-12H,3-8H2,1-2H3.
What are the key properties of [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate?
[3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate has a molecular weight of 398.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate is sourced from PubChem (CID 118261311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).