1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate

C23H30F6O6 — CID 90709234

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
SMILESCC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)C(C)C
InChIInChI=1S/C23H30F6O6/c1-10(2)8-20(5,11(3)4)17(30)33-14-7-12-6-13-15(14)34-18(31)21(13,9-12)19(32)35-16(22(24,25)26)23(27,28)29/h10-16H,6-9H2,1-5H3
InChIKeyVJDKEODTJHPJEH-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.98
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate (PubChem CID 90709234) has the molecular formula C23H30F6O6 and a molecular weight of 516.48 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
PubChem CID90709234
Molecular FormulaC23H30F6O6
Molecular Weight516.48 g/mol
Exact Mass516.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
SMILESCC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)C(C)C
InChIInChI=1S/C23H30F6O6/c1-10(2)8-20(5,11(3)4)17(30)33-14-7-12-6-13-15(14)34-18(31)21(13,9-12)19(32)35-16(22(24,25)26)23(27,28)29/h10-16H,6-9H2,1-5H3
InChIKeyVJDKEODTJHPJEH-UHFFFAOYSA-N
XLogP4.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate (CID 90709234) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate is CC(C)CC(C)(C(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)C(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The InChIKey is VJDKEODTJHPJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6O6/c1-10(2)8-20(5,11(3)4)17(30)33-14-7-12-6-13-15(14)34-18(31)21(13,9-12)19(32)35-16(22(24,25)26)23(27,28)29/h10-16H,6-9H2,1-5H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate has a molecular weight of 516.48 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-6-oxo-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate is sourced from PubChem (CID 90709234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).