spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate

C20H28F2O6 — CID 58108127

IUPACspiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate
SMILESCC(F)(F)C(=O)OCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C20H28F2O6/c1-18(21,22)17(24)25-5-3-2-4-16(23)28-19-10-13-8-14(11-19)20(15(9-13)12-19)26-6-7-27-20/h13-15H,2-12H2,1H3
InChIKeyJWFOOEIOVSXSDL-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.22
Rot. Bonds7

About spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate

spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate (PubChem CID 58108127) has the molecular formula C20H28F2O6 and a molecular weight of 402.43 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate
PubChem CID58108127
Molecular FormulaC20H28F2O6
Molecular Weight402.43 g/mol
Exact Mass402.19
IUPAC Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate
SMILESCC(F)(F)C(=O)OCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C20H28F2O6/c1-18(21,22)17(24)25-5-3-2-4-16(23)28-19-10-13-8-14(11-19)20(15(9-13)12-19)26-6-7-27-20/h13-15H,2-12H2,1H3
InChIKeyJWFOOEIOVSXSDL-UHFFFAOYSA-N
XLogP3.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
(2-Oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 58108099
Spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate
CID 58108102
Spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 7-(2,2-difluoropropanoyloxy)heptanoate
CID 58108106
Spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate
CID 58108109
(3-Oxo-3-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxypropyl) 2,2-difluoropropanoate
CID 58108111
(3'-Hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate
CID 58108115
Spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 58108121
Spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate
CID 58108122
(2-Oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2-fluoro-2-methylpropanoate
CID 58108132
(2-Oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethyl) 2,2-difluoropropanoate
CID 58108139
Spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate
CID 58108145

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate?
The IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate (CID 58108127) is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate.
What is the SMILES notation for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate?
The canonical SMILES for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate is CC(F)(F)C(=O)OCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate?
The InChIKey is JWFOOEIOVSXSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O6/c1-18(21,22)17(24)25-5-3-2-4-16(23)28-19-10-13-8-14(11-19)20(15(9-13)12-19)26-6-7-27-20/h13-15H,2-12H2,1H3.
What are the key properties of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate?
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate has a molecular weight of 402.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 5-(2,2-difluoropropanoyloxy)pentanoate is sourced from PubChem (CID 58108127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).