(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate

C15H20F2O5 — CID 58108115

IUPAC(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(O)(CC(C1)C31OCCO1)C2
InChIInChI=1S/C15H20F2O5/c1-12(16,17)11(18)22-14-6-9-4-13(19,8-14)5-10(7-14)15(9)20-2-3-21-15/h9-10,19H,2-8H2,1H3
InChIKeyAGHNRBCYYWUHSB-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.62
Rot. Bonds2

About (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate

(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate (PubChem CID 58108115) has the molecular formula C15H20F2O5 and a molecular weight of 318.32 g/mol. Its IUPAC name is (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate
PubChem CID58108115
Molecular FormulaC15H20F2O5
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(O)(CC(C1)C31OCCO1)C2
InChIInChI=1S/C15H20F2O5/c1-12(16,17)11(18)22-14-6-9-4-13(19,8-14)5-10(7-14)15(9)20-2-3-21-15/h9-10,19H,2-8H2,1H3
InChIKeyAGHNRBCYYWUHSB-UHFFFAOYSA-N
XLogP1.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate?
The IUPAC name of (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate (CID 58108115) is (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate?
The canonical SMILES for (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(O)(CC(C1)C31OCCO1)C2.
What is the InChIKey of (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate?
The InChIKey is AGHNRBCYYWUHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5/c1-12(16,17)11(18)22-14-6-9-4-13(19,8-14)5-10(7-14)15(9)20-2-3-21-15/h9-10,19H,2-8H2,1H3.
What are the key properties of (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate?
(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate has a molecular weight of 318.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 58108115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).