[(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-[3-(trifluoromethyl)phenyl]prop-2-enoate

C25H25F3O5 — CID 155512509

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-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H25F3O5/c1-15-19-10-8-17(6-4-12-24(2)22(33-24)21(19)32-23(15)30)14-31-20(29)11-9-16-5-3-7-18(13-16)25(26,27)28/h3,5-7,9,11,13,19,21-22H,1,4,8,10,12,14H2,2H3/b11-9+,17-6+/t19-,21-,22-,24+/m0/s1
InChIKeyDXVVHIKSERNOOF-LVEOAYCYSA-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-[3-(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-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 155512509) 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-[3-(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-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID155512509
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-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H25F3O5/c1-15-19-10-8-17(6-4-12-24(2)22(33-24)21(19)32-23(15)30)14-31-20(29)11-9-16-5-3-7-18(13-16)25(26,27)28/h3,5-7,9,11,13,19,21-22H,1,4,8,10,12,14H2,2H3/b11-9+,17-6+/t19-,21-,22-,24+/m0/s1
InChIKeyDXVVHIKSERNOOF-LVEOAYCYSA-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'}

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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-[3-(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-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 155512509) 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-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]prop-2-enoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)=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-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DXVVHIKSERNOOF-LVEOAYCYSA-N. The full InChI is InChI=1S/C25H25F3O5/c1-15-19-10-8-17(6-4-12-24(2)22(33-24)21(19)32-23(15)30)14-31-20(29)11-9-16-5-3-7-18(13-16)25(26,27)28/h3,5-7,9,11,13,19,21-22H,1,4,8,10,12,14H2,2H3/b11-9+,17-6+/t19-,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-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 155512509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).