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

C25H25F3O5 — CID 155538480

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccccc1C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H25F3O5/c1-15-18-11-9-16(6-5-13-24(2)22(33-24)21(18)32-23(15)30)14-31-20(29)12-10-17-7-3-4-8-19(17)25(26,27)28/h3-4,6-8,10,12,18,21-22H,1,5,9,11,13-14H2,2H3/b12-10+,16-6+/t18-,21-,22-,24+/m0/s1
InChIKeyDUEDCUVAMCKROM-SIGOGWIOSA-N
MW462.46 g/mol
LogP5.02
Rot. Bonds4

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

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 155538480) has the molecular formula C25H25F3O5 and a molecular weight of 462.46 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID155538480
Molecular FormulaC25H25F3O5
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccccc1C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H25F3O5/c1-15-18-11-9-16(6-5-13-24(2)22(33-24)21(18)32-23(15)30)14-31-20(29)12-10-17-7-3-4-8-19(17)25(26,27)28/h3-4,6-8,10,12,18,21-22H,1,5,9,11,13-14H2,2H3/b12-10+,16-6+/t18-,21-,22-,24+/m0/s1
InChIKeyDUEDCUVAMCKROM-SIGOGWIOSA-N
XLogP5.02
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate (CID 155538480) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccccc1C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DUEDCUVAMCKROM-SIGOGWIOSA-N. The full InChI is InChI=1S/C25H25F3O5/c1-15-18-11-9-16(6-5-13-24(2)22(33-24)21(18)32-23(15)30)14-31-20(29)12-10-17-7-3-4-8-19(17)25(26,27)28/h3-4,6-8,10,12,18,21-22H,1,5,9,11,13-14H2,2H3/b12-10+,16-6+/t18-,21-,22-,24+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 462.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 155538480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).