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

C17H22F2O6 — CID 58108139

IUPAC(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C17H22F2O6/c1-15(18,19)14(21)22-9-13(20)25-16-6-10-4-11(7-16)17(12(5-10)8-16)23-2-3-24-17/h10-12H,2-9H2,1H3
InChIKeyKGEUZCVQMVGBCV-UHFFFAOYSA-N
MW360.35 g/mol
LogP2.05
Rot. Bonds4

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

(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate (PubChem CID 58108139) has the molecular formula C17H22F2O6 and a molecular weight of 360.35 g/mol. Its IUPAC name is (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate
PubChem CID58108139
Molecular FormulaC17H22F2O6
Molecular Weight360.35 g/mol
Exact Mass360.14
IUPAC Name(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C17H22F2O6/c1-15(18,19)14(21)22-9-13(20)25-16-6-10-4-11(7-16)17(12(5-10)8-16)23-2-3-24-17/h10-12H,2-9H2,1H3
InChIKeyKGEUZCVQMVGBCV-UHFFFAOYSA-N
XLogP2.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.05
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) 2,2-difluoropropanoate?
The IUPAC name of (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate (CID 58108139) is (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate.
What is the SMILES notation for (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate?
The canonical SMILES for (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate?
The InChIKey is KGEUZCVQMVGBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O6/c1-15(18,19)14(21)22-9-13(20)25-16-6-10-4-11(7-16)17(12(5-10)8-16)23-2-3-24-17/h10-12H,2-9H2,1H3.
What are the key properties of (2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate?
(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate has a molecular weight of 360.35 g/mol, XLogP of 2.05, 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) 2,2-difluoropropanoate is sourced from PubChem (CID 58108139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).