[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate

C20H27F3O6 — CID 58352382

IUPAC[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(=O)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C20H27F3O6/c1-5-16(3,4)14(25)28-18-7-13-6-17(9-18,27-12(2)24)10-19(8-13,11-18)29-15(26)20(21,22)23/h13H,5-11H2,1-4H3
InChIKeyHHXMRDKQGSPVNJ-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.85
Rot. Bonds5

About [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate

[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 58352382) has the molecular formula C20H27F3O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID58352382
Molecular FormulaC20H27F3O6
Molecular Weight420.42 g/mol
Exact Mass420.18
IUPAC Name[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(=O)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C20H27F3O6/c1-5-16(3,4)14(25)28-18-7-13-6-17(9-18,27-12(2)24)10-19(8-13,11-18)29-15(26)20(21,22)23/h13H,5-11H2,1-4H3
InChIKeyHHXMRDKQGSPVNJ-UHFFFAOYSA-N
XLogP3.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate (CID 58352382) is [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(=O)C(F)(F)F)(C3)C1)C2.
What is the InChIKey of [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is HHXMRDKQGSPVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O6/c1-5-16(3,4)14(25)28-18-7-13-6-17(9-18,27-12(2)24)10-19(8-13,11-18)29-15(26)20(21,22)23/h13H,5-11H2,1-4H3.
What are the key properties of [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate?
[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 420.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58352382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).