(1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one

C26H25F3O4 — CID 73353587

IUPAC(1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
SMILESCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(-c4ccccc4C(F)(F)F)cc3)OC(=O)C[C@@H]1O2
InChIInChI=1S/C26H25F3O4/c1-31-23-15-14-19-6-2-5-9-22(33-25(30)16-24(23)32-19)18-12-10-17(11-13-18)20-7-3-4-8-21(20)26(27,28)29/h2-5,7-8,10-15,19,22-24H,6,9,16H2,1H3/b5-2-/t19-,22-,23+,24+/m1/s1
InChIKeyTWYLNKQMHHFCIV-GIQLWTPPSA-N
MW458.48 g/mol
LogP6.04
Rot. Bonds3

About (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one

(1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one (PubChem CID 73353587) has the molecular formula C26H25F3O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one.

Molecular Properties

Compound Name(1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
PubChem CID73353587
Molecular FormulaC26H25F3O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name(1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
SMILESCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(-c4ccccc4C(F)(F)F)cc3)OC(=O)C[C@@H]1O2
InChIInChI=1S/C26H25F3O4/c1-31-23-15-14-19-6-2-5-9-22(33-25(30)16-24(23)32-19)18-12-10-17(11-13-18)20-7-3-4-8-21(20)26(27,28)29/h2-5,7-8,10-15,19,22-24H,6,9,16H2,1H3/b5-2-/t19-,22-,23+,24+/m1/s1
InChIKeyTWYLNKQMHHFCIV-GIQLWTPPSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The IUPAC name of (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one (CID 73353587) is (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one.
What is the SMILES notation for (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The canonical SMILES for (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one is CO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(-c4ccccc4C(F)(F)F)cc3)OC(=O)C[C@@H]1O2.
What is the InChIKey of (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The InChIKey is TWYLNKQMHHFCIV-GIQLWTPPSA-N. The full InChI is InChI=1S/C26H25F3O4/c1-31-23-15-14-19-6-2-5-9-22(33-25(30)16-24(23)32-19)18-12-10-17(11-13-18)20-7-3-4-8-21(20)26(27,28)29/h2-5,7-8,10-15,19,22-24H,6,9,16H2,1H3/b5-2-/t19-,22-,23+,24+/m1/s1.
What are the key properties of (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
(1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one has a molecular weight of 458.48 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7Z,10R,13S)-13-methoxy-5-[4-[2-(trifluoromethyl)phenyl]phenyl]-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one is sourced from PubChem (CID 73353587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).