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

C18H24F2O6 — CID 58108111

IUPAC(3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C18H24F2O6/c1-16(19,20)15(22)23-3-2-14(21)26-17-8-11-6-12(9-17)18(13(7-11)10-17)24-4-5-25-18/h11-13H,2-10H2,1H3
InChIKeyPKYBGLDLEWZAQN-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.44
Rot. Bonds5

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

(3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate (PubChem CID 58108111) has the molecular formula C18H24F2O6 and a molecular weight of 374.38 g/mol. Its IUPAC name is (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate
PubChem CID58108111
Molecular FormulaC18H24F2O6
Molecular Weight374.38 g/mol
Exact Mass374.15
IUPAC Name(3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C18H24F2O6/c1-16(19,20)15(22)23-3-2-14(21)26-17-8-11-6-12(9-17)18(13(7-11)10-17)24-4-5-25-18/h11-13H,2-10H2,1H3
InChIKeyPKYBGLDLEWZAQN-UHFFFAOYSA-N
XLogP2.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate?
The IUPAC name of (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate (CID 58108111) is (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate.
What is the SMILES notation for (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate?
The canonical SMILES for (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate?
The InChIKey is PKYBGLDLEWZAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O6/c1-16(19,20)15(22)23-3-2-14(21)26-17-8-11-6-12(9-17)18(13(7-11)10-17)24-4-5-25-18/h11-13H,2-10H2,1H3.
What are the key properties of (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate?
(3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate has a molecular weight of 374.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate is sourced from PubChem (CID 58108111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).