2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate

C17H24F2O4 — CID 121401572

IUPAC2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2
InChIInChI=1S/C17H24F2O4/c1-15(18,19)10-21-14(20)16-7-11-5-12(8-16)17(13(6-11)9-16)22-3-2-4-23-17/h11-13H,2-10H2,1H3
InChIKeyZERPYKOAISIAHU-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.14
Rot. Bonds3

About 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate

2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate (PubChem CID 121401572) has the molecular formula C17H24F2O4 and a molecular weight of 330.37 g/mol. Its IUPAC name is 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
PubChem CID121401572
Molecular FormulaC17H24F2O4
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2
InChIInChI=1S/C17H24F2O4/c1-15(18,19)10-21-14(20)16-7-11-5-12(8-16)17(13(6-11)9-16)22-3-2-4-23-17/h11-13H,2-10H2,1H3
InChIKeyZERPYKOAISIAHU-UHFFFAOYSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate (CID 121401572) is 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate is CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2.
What is the InChIKey of 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is ZERPYKOAISIAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O4/c1-15(18,19)10-21-14(20)16-7-11-5-12(8-16)17(13(6-11)9-16)22-3-2-4-23-17/h11-13H,2-10H2,1H3.
What are the key properties of 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 121401572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).