ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate

C26H29F3O6 — CID 127049141

IUPACethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(C(=O)OCC)c1ccc(C(F)(F)F)cc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H29F3O6/c1-5-32-24(31)20(16-8-10-17(11-9-16)26(27,28)29)33-19-13-18-15(3)23(30)34-21(18)22-25(4,35-22)12-6-7-14(19)2/h7-11,18-22H,3,5-6,12-13H2,1-2,4H3/b14-7+/t18-,19-,20?,21-,22-,25+/m0/s1
InChIKeyIKHXPWXOILQVJD-IWLSCVDYSA-N
MW494.51 g/mol
LogP5.08
Rot. Bonds5

About ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate

ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 127049141) has the molecular formula C26H29F3O6 and a molecular weight of 494.51 g/mol. Its IUPAC name is ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID127049141
Molecular FormulaC26H29F3O6
Molecular Weight494.51 g/mol
Exact Mass494.19
IUPAC Nameethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(C(=O)OCC)c1ccc(C(F)(F)F)cc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H29F3O6/c1-5-32-24(31)20(16-8-10-17(11-9-16)26(27,28)29)33-19-13-18-15(3)23(30)34-21(18)22-25(4,35-22)12-6-7-14(19)2/h7-11,18-22H,3,5-6,12-13H2,1-2,4H3/b14-7+/t18-,19-,20?,21-,22-,25+/m0/s1
InChIKeyIKHXPWXOILQVJD-IWLSCVDYSA-N
XLogP5.08
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate (CID 127049141) is ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate is C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(C(=O)OCC)c1ccc(C(F)(F)F)cc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is IKHXPWXOILQVJD-IWLSCVDYSA-N. The full InChI is InChI=1S/C26H29F3O6/c1-5-32-24(31)20(16-8-10-17(11-9-16)26(27,28)29)33-19-13-18-15(3)23(30)34-21(18)22-25(4,35-22)12-6-7-14(19)2/h7-11,18-22H,3,5-6,12-13H2,1-2,4H3/b14-7+/t18-,19-,20?,21-,22-,25+/m0/s1.
What are the key properties of ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 494.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 127049141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).