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

C24H32F6O6 — CID 123222190

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C24H32F6O6/c1-11(2)21(6,10-20(3,4)5)17(31)34-14-8-12-7-13-15(14)35-18(32)22(13,9-12)19(33)36-16(23(25,26)27)24(28,29)30/h11-16H,7-10H2,1-6H3
InChIKeyVIKIVBZNMVJMNR-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.37
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate (PubChem CID 123222190) has the molecular formula C24H32F6O6 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
PubChem CID123222190
Molecular FormulaC24H32F6O6
Molecular Weight530.50 g/mol
Exact Mass530.21
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C24H32F6O6/c1-11(2)21(6,10-20(3,4)5)17(31)34-14-8-12-7-13-15(14)35-18(32)22(13,9-12)19(33)36-16(23(25,26)27)24(28,29)30/h11-16H,7-10H2,1-6H3
InChIKeyVIKIVBZNMVJMNR-UHFFFAOYSA-N
XLogP5.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.37
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 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-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 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate (CID 123222190) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-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 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate is CC(C)C(C)(CC(C)(C)C)C(=O)OC1CC2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
The InChIKey is VIKIVBZNMVJMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F6O6/c1-11(2)21(6,10-20(3,4)5)17(31)34-14-8-12-7-13-15(14)35-18(32)22(13,9-12)19(33)36-16(23(25,26)27)24(28,29)30/h11-16H,7-10H2,1-6H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate has a molecular weight of 530.50 g/mol, XLogP of 5.37, 6 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 6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxy-5-oxatricyclo[5.2.1.04,8]decane-7-carboxylate is sourced from PubChem (CID 123222190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).