spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate

C17H23F3O4 — CID 58108121

IUPACspiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-14(2,17(18,19)20)13(21)24-15-7-10-5-11(8-15)16(12(6-10)9-15)22-3-4-23-16/h10-12H,3-9H2,1-2H3
InChIKeyQFESNGSUAVOAEI-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.44
Rot. Bonds2

About spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate

spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 58108121) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID58108121
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-14(2,17(18,19)20)13(21)24-15-7-10-5-11(8-15)16(12(6-10)9-15)22-3-4-23-16/h10-12H,3-9H2,1-2H3
InChIKeyQFESNGSUAVOAEI-UHFFFAOYSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 58108121) is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)F.
What is the InChIKey of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The InChIKey is QFESNGSUAVOAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-14(2,17(18,19)20)13(21)24-15-7-10-5-11(8-15)16(12(6-10)9-15)22-3-4-23-16/h10-12H,3-9H2,1-2H3.
What are the key properties of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate?
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 348.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 58108121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).