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

C20H28F2O6 — CID 58108145

IUPACspiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate
SMILESCC(F)(F)C(=O)OCC(C)(C)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C20H28F2O6/c1-17(2,11-25-16(24)18(3,21)22)15(23)28-19-8-12-6-13(9-19)20(14(7-12)10-19)26-4-5-27-20/h12-14H,4-11H2,1-3H3
InChIKeyWVCKSJGWPXGPFW-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.08
Rot. Bonds5

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

spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate (PubChem CID 58108145) 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 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate
PubChem CID58108145
Molecular FormulaC20H28F2O6
Molecular Weight402.43 g/mol
Exact Mass402.19
IUPAC Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate
SMILESCC(F)(F)C(=O)OCC(C)(C)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C20H28F2O6/c1-17(2,11-25-16(24)18(3,21)22)15(23)28-19-8-12-6-13(9-19)20(14(7-12)10-19)26-4-5-27-20/h12-14H,4-11H2,1-3H3
InChIKeyWVCKSJGWPXGPFW-UHFFFAOYSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate?
The IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate (CID 58108145) is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate.
What is the SMILES notation for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate?
The canonical SMILES for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate is CC(F)(F)C(=O)OCC(C)(C)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate?
The InChIKey is WVCKSJGWPXGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O6/c1-17(2,11-25-16(24)18(3,21)22)15(23)28-19-8-12-6-13(9-19)20(14(7-12)10-19)26-4-5-27-20/h12-14H,4-11H2,1-3H3.
What are the key properties of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate?
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate has a molecular weight of 402.43 g/mol, XLogP of 3.08, 5 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 3-(2,2-difluoropropanoyloxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 58108145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).