[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate

C21H25F3O8 — CID 121355182

IUPAC[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)C12CC3CC(C1)OC(=O)C(C3)C2)C(F)(F)F
InChIInChI=1S/C21H25F3O8/c1-11(2)15(25)29-4-5-30-17(27)19(3,21(22,23)24)32-18(28)20-8-12-6-13(9-20)16(26)31-14(7-12)10-20/h12-14H,1,4-10H2,2-3H3
InChIKeyWWTHZAVSGYXIAL-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.63
Rot. Bonds7

About [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate

[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate (PubChem CID 121355182) has the molecular formula C21H25F3O8 and a molecular weight of 462.42 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
PubChem CID121355182
Molecular FormulaC21H25F3O8
Molecular Weight462.42 g/mol
Exact Mass462.15
IUPAC Name[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)C12CC3CC(C1)OC(=O)C(C3)C2)C(F)(F)F
InChIInChI=1S/C21H25F3O8/c1-11(2)15(25)29-4-5-30-17(27)19(3,21(22,23)24)32-18(28)20-8-12-6-13(9-20)16(26)31-14(7-12)10-20/h12-14H,1,4-10H2,2-3H3
InChIKeyWWTHZAVSGYXIAL-UHFFFAOYSA-N
XLogP2.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2-methylprop-2-enoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
CID 158446755
1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 134171363
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
CID 118546566
(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 88990260
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 159786177
[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate
CID 121355189
2-(5,8-dioxo-4,7-dioxatricyclo[4.4.1.13,9]dodecan-1-yl)propan-2-yl 2-methylprop-2-enoate
CID 139924057
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
CID 162509327

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate?
The IUPAC name of [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate (CID 121355182) is [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate is C=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)C12CC3CC(C1)OC(=O)C(C3)C2)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate?
The InChIKey is WWTHZAVSGYXIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O8/c1-11(2)15(25)29-4-5-30-17(27)19(3,21(22,23)24)32-18(28)20-8-12-6-13(9-20)16(26)31-14(7-12)10-20/h12-14H,1,4-10H2,2-3H3.
What are the key properties of [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate?
[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate has a molecular weight of 462.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate is sourced from PubChem (CID 121355182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).