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

C20H26O3 — CID 130467644

IUPAC(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCC/C=C\C[C@@H]1C/C=C2/C(=O)C=C[C@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H26O3/c1-2-3-6-10-17-13-14-18-16(12-15-19(18)21)9-7-4-5-8-11-20(22)23-17/h3-4,6-7,12,14-17H,2,5,8-11,13H2,1H3/b6-3-,7-4-,18-14+/t16-,17-/m1/s1
InChIKeyGHFBWRGTHVTGIQ-AJNOBVHBSA-N
MW314.43 g/mol
LogP4.46
Rot. Bonds3

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

(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (PubChem CID 130467644) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.

Molecular Properties

Compound Name(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
PubChem CID130467644
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCC/C=C\C[C@@H]1C/C=C2/C(=O)C=C[C@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H26O3/c1-2-3-6-10-17-13-14-18-16(12-15-19(18)21)9-7-4-5-8-11-20(22)23-17/h3-4,6-7,12,14-17H,2,5,8-11,13H2,1H3/b6-3-,7-4-,18-14+/t16-,17-/m1/s1
InChIKeyGHFBWRGTHVTGIQ-AJNOBVHBSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The IUPAC name of (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (CID 130467644) is (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.
What is the SMILES notation for (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The canonical SMILES for (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is CC/C=C\C[C@@H]1C/C=C2/C(=O)C=C[C@H]2C/C=C\CCCC(=O)O1.
What is the InChIKey of (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The InChIKey is GHFBWRGTHVTGIQ-AJNOBVHBSA-N. The full InChI is InChI=1S/C20H26O3/c1-2-3-6-10-17-13-14-18-16(12-15-19(18)21)9-7-4-5-8-11-20(22)23-17/h3-4,6-7,12,14-17H,2,5,8-11,13H2,1H3/b6-3-,7-4-,18-14+/t16-,17-/m1/s1.
What are the key properties of (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione has a molecular weight of 314.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is sourced from PubChem (CID 130467644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).