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

C24H35F3O6 — CID 123243457

IUPAC1,1,1-trifluoropropan-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(OC(=O)C12CC3CC(OC(=O)C(C)(CC(C)(C)C)C(C)C)C(OC1=O)C2C3)C(F)(F)F
InChIInChI=1S/C24H35F3O6/c1-12(2)22(7,11-21(4,5)6)18(28)32-16-9-14-8-15-17(16)33-20(30)23(15,10-14)19(29)31-13(3)24(25,26)27/h12-17H,8-11H2,1-7H3
InChIKeyBGWMOZDSQTXTLO-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.83
Rot. Bonds6

About 1,1,1-trifluoropropan-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-trifluoropropan-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 123243457) has the molecular formula C24H35F3O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-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-trifluoropropan-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 CID123243457
Molecular FormulaC24H35F3O6
Molecular Weight476.53 g/mol
Exact Mass476.24
IUPAC Name1,1,1-trifluoropropan-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(OC(=O)C12CC3CC(OC(=O)C(C)(CC(C)(C)C)C(C)C)C(OC1=O)C2C3)C(F)(F)F
InChIInChI=1S/C24H35F3O6/c1-12(2)22(7,11-21(4,5)6)18(28)32-16-9-14-8-15-17(16)33-20(30)23(15,10-14)19(29)31-13(3)24(25,26)27/h12-17H,8-11H2,1-7H3
InChIKeyBGWMOZDSQTXTLO-UHFFFAOYSA-N
XLogP4.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.83
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-trifluoropropan-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-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-trifluoropropan-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 123243457) is 1,1,1-trifluoropropan-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-trifluoropropan-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-trifluoropropan-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(OC(=O)C12CC3CC(OC(=O)C(C)(CC(C)(C)C)C(C)C)C(OC1=O)C2C3)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-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 BGWMOZDSQTXTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3O6/c1-12(2)22(7,11-21(4,5)6)18(28)32-16-9-14-8-15-17(16)33-20(30)23(15,10-14)19(29)31-13(3)24(25,26)27/h12-17H,8-11H2,1-7H3.
What are the key properties of 1,1,1-trifluoropropan-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-trifluoropropan-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 476.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-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 123243457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).