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

C26H29F3O6 — CID 127049458

IUPACethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C(=O)OCC)c1ccccc1C(F)(F)F)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H29F3O6/c1-4-32-24(31)21(18-9-5-6-10-19(18)26(27,28)29)33-14-16-8-7-13-25(3)22(35-25)20-17(12-11-16)15(2)23(30)34-20/h5-6,8-10,17,20-22H,2,4,7,11-14H2,1,3H3/b16-8-/t17-,20-,21?,22-,25+/m0/s1
InChIKeyPUQYUNNQDDNWMS-XQERFAFOSA-N
MW494.51 g/mol
LogP5.08
Rot. Bonds6

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

ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate (PubChem CID 127049458) has the molecular formula C26H29F3O6 and a molecular weight of 494.51 g/mol. Its IUPAC name is ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate
PubChem CID127049458
Molecular FormulaC26H29F3O6
Molecular Weight494.51 g/mol
Exact Mass494.19
IUPAC Nameethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C(=O)OCC)c1ccccc1C(F)(F)F)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H29F3O6/c1-4-32-24(31)21(18-9-5-6-10-19(18)26(27,28)29)33-14-16-8-7-13-25(3)22(35-25)20-17(12-11-16)15(2)23(30)34-20/h5-6,8-10,17,20-22H,2,4,7,11-14H2,1,3H3/b16-8-/t17-,20-,21?,22-,25+/m0/s1
InChIKeyPUQYUNNQDDNWMS-XQERFAFOSA-N
XLogP5.08
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate (CID 127049458) is ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C(=O)OCC)c1ccccc1C(F)(F)F)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate?
The InChIKey is PUQYUNNQDDNWMS-XQERFAFOSA-N. The full InChI is InChI=1S/C26H29F3O6/c1-4-32-24(31)21(18-9-5-6-10-19(18)26(27,28)29)33-14-16-8-7-13-25(3)22(35-25)20-17(12-11-16)15(2)23(30)34-20/h5-6,8-10,17,20-22H,2,4,7,11-14H2,1,3H3/b16-8-/t17-,20-,21?,22-,25+/m0/s1.
What are the key properties of ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate has a molecular weight of 494.51 g/mol, XLogP of 5.08, 6 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,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 127049458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).