1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate

C20H25F3O8 — CID 90970725

IUPAC1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
SMILESCCCCC(=O)OCC(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2
InChIInChI=1S/C20H25F3O8/c1-3-4-5-14(24)28-9-15(25)30-13-7-11-6-12-16(13)31-18(27)19(12,8-11)17(26)29-10(2)20(21,22)23/h10-13,16H,3-9H2,1-2H3
InChIKeyOZOYFXCUVIQULU-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.47
Rot. Bonds8

About 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate

1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate (PubChem CID 90970725) has the molecular formula C20H25F3O8 and a molecular weight of 450.41 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
PubChem CID90970725
Molecular FormulaC20H25F3O8
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC Name1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
SMILESCCCCC(=O)OCC(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2
InChIInChI=1S/C20H25F3O8/c1-3-4-5-14(24)28-9-15(25)30-13-7-11-6-12-16(13)31-18(27)19(12,8-11)17(26)29-10(2)20(21,22)23/h10-13,16H,3-9H2,1-2H3
InChIKeyOZOYFXCUVIQULU-UHFFFAOYSA-N
XLogP2.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate (CID 90970725) is 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate is CCCCC(=O)OCC(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The InChIKey is OZOYFXCUVIQULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O8/c1-3-4-5-14(24)28-9-15(25)30-13-7-11-6-12-16(13)31-18(27)19(12,8-11)17(26)29-10(2)20(21,22)23/h10-13,16H,3-9H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate has a molecular weight of 450.41 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 6-oxo-3-(2-pentanoyloxyacetyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate is sourced from PubChem (CID 90970725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).