spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate

C28H44F2O6 — CID 58108109

IUPACspiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate
SMILESCC(F)(F)C(=O)OCCCCCCCCCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C28H44F2O6/c1-26(29,30)25(32)33-13-11-9-7-5-3-2-4-6-8-10-12-24(31)36-27-18-21-16-22(19-27)28(23(17-21)20-27)34-14-15-35-28/h21-23H,2-20H2,1H3
InChIKeyWXKCWCRELGLILA-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.34
Rot. Bonds15

About spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate

spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate (PubChem CID 58108109) has the molecular formula C28H44F2O6 and a molecular weight of 514.65 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate
PubChem CID58108109
Molecular FormulaC28H44F2O6
Molecular Weight514.65 g/mol
Exact Mass514.31
IUPAC Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate
SMILESCC(F)(F)C(=O)OCCCCCCCCCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C28H44F2O6/c1-26(29,30)25(32)33-13-11-9-7-5-3-2-4-6-8-10-12-24(31)36-27-18-21-16-22(19-27)28(23(17-21)20-27)34-14-15-35-28/h21-23H,2-20H2,1H3
InChIKeyWXKCWCRELGLILA-UHFFFAOYSA-N
XLogP6.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate?
The IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate (CID 58108109) is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate.
What is the SMILES notation for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate?
The canonical SMILES for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate is CC(F)(F)C(=O)OCCCCCCCCCCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate?
The InChIKey is WXKCWCRELGLILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2O6/c1-26(29,30)25(32)33-13-11-9-7-5-3-2-4-6-8-10-12-24(31)36-27-18-21-16-22(19-27)28(23(17-21)20-27)34-14-15-35-28/h21-23H,2-20H2,1H3.
What are the key properties of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate?
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 13-(2,2-difluoropropanoyloxy)tridecanoate has a molecular weight of 514.65 g/mol, XLogP of 6.34, 15 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 13-(2,2-difluoropropanoyloxy)tridecanoate is sourced from PubChem (CID 58108109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).