(1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

C20H23F3O3 — CID 130467334

IUPAC(1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESO=C1CCC/C=C\C[C@H]2C=CC(=O)/C2=C/C[C@H](C/C=C\CC(F)(F)F)O1
InChIInChI=1S/C20H23F3O3/c21-20(22,23)14-6-5-8-16-11-12-17-15(10-13-18(17)24)7-3-1-2-4-9-19(25)26-16/h1,3,5-6,10,12-13,15-16H,2,4,7-9,11,14H2/b3-1-,6-5-,17-12+/t15-,16-/m0/s1
InChIKeyAUKWSZDLKDIYOC-UIRHWMMOSA-N
MW368.40 g/mol
LogP5.00
Rot. Bonds3

About (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

(1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (PubChem CID 130467334) has the molecular formula C20H23F3O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.

Molecular Properties

Compound Name(1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
PubChem CID130467334
Molecular FormulaC20H23F3O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name(1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESO=C1CCC/C=C\C[C@H]2C=CC(=O)/C2=C/C[C@H](C/C=C\CC(F)(F)F)O1
InChIInChI=1S/C20H23F3O3/c21-20(22,23)14-6-5-8-16-11-12-17-15(10-13-18(17)24)7-3-1-2-4-9-19(25)26-16/h1,3,5-6,10,12-13,15-16H,2,4,7-9,11,14H2/b3-1-,6-5-,17-12+/t15-,16-/m0/s1
InChIKeyAUKWSZDLKDIYOC-UIRHWMMOSA-N
XLogP5.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The IUPAC name of (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (CID 130467334) is (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.
What is the SMILES notation for (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The canonical SMILES for (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is O=C1CCC/C=C\C[C@H]2C=CC(=O)/C2=C/C[C@H](C/C=C\CC(F)(F)F)O1.
What is the InChIKey of (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The InChIKey is AUKWSZDLKDIYOC-UIRHWMMOSA-N. The full InChI is InChI=1S/C20H23F3O3/c21-20(22,23)14-6-5-8-16-11-12-17-15(10-13-18(17)24)7-3-1-2-4-9-19(25)26-16/h1,3,5-6,10,12-13,15-16H,2,4,7-9,11,14H2/b3-1-,6-5-,17-12+/t15-,16-/m0/s1.
What are the key properties of (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
(1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione has a molecular weight of 368.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,10Z,13S)-4-[(Z)-5,5,5-trifluoropent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is sourced from PubChem (CID 130467334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).