(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate

C19H25F3O6 — CID 58108099

IUPAC(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)F
InChIInChI=1S/C19H25F3O6/c1-16(2,19(20,21)22)15(24)25-10-14(23)28-17-7-11-5-12(8-17)18(13(6-11)9-17)26-3-4-27-18/h11-13H,3-10H2,1-2H3
InChIKeyDVLPFOGJLOISGF-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.98
Rot. Bonds4

About (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate

(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 58108099) has the molecular formula C19H25F3O6 and a molecular weight of 406.40 g/mol. Its IUPAC name is (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID58108099
Molecular FormulaC19H25F3O6
Molecular Weight406.40 g/mol
Exact Mass406.16
IUPAC Name(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)F
InChIInChI=1S/C19H25F3O6/c1-16(2,19(20,21)22)15(24)25-10-14(23)28-17-7-11-5-12(8-17)18(13(6-11)9-17)26-3-4-27-18/h11-13H,3-10H2,1-2H3
InChIKeyDVLPFOGJLOISGF-UHFFFAOYSA-N
XLogP2.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The IUPAC name of (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 58108099) is (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(C(=O)OCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2)C(F)(F)F.
What is the InChIKey of (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The InChIKey is DVLPFOGJLOISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O6/c1-16(2,19(20,21)22)15(24)25-10-14(23)28-17-7-11-5-12(8-17)18(13(6-11)9-17)26-3-4-27-18/h11-13H,3-10H2,1-2H3.
What are the key properties of (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 406.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 58108099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).