(1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione

C22H28O3 — CID 155814830

IUPAC(1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
SMILESCC/C=C\C/C=C\C[C@H]1C/C=C2/C(=O)C=C[C@H]2C/C=C\CCC(=O)O1
InChIInChI=1S/C22H28O3/c1-2-3-4-5-6-9-12-19-15-16-20-18(14-17-21(20)23)11-8-7-10-13-22(24)25-19/h3-4,6-9,14,16-19H,2,5,10-13,15H2,1H3/b4-3-,8-7-,9-6-,20-16+/t18-,19+/m1/s1
InChIKeyIBNQWLQHKGCPPD-JNQZYWRGSA-N
MW340.46 g/mol
LogP5.01
Rot. Bonds5

About (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione

(1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione (PubChem CID 155814830) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione.

Molecular Properties

Compound Name(1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
PubChem CID155814830
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
SMILESCC/C=C\C/C=C\C[C@H]1C/C=C2/C(=O)C=C[C@H]2C/C=C\CCC(=O)O1
InChIInChI=1S/C22H28O3/c1-2-3-4-5-6-9-12-19-15-16-20-18(14-17-21(20)23)11-8-7-10-13-22(24)25-19/h3-4,6-9,14,16-19H,2,5,10-13,15H2,1H3/b4-3-,8-7-,9-6-,20-16+/t18-,19+/m1/s1
InChIKeyIBNQWLQHKGCPPD-JNQZYWRGSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione?
The IUPAC name of (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione (CID 155814830) is (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione.
What is the SMILES notation for (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione?
The canonical SMILES for (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione is CC/C=C\C/C=C\C[C@H]1C/C=C2/C(=O)C=C[C@H]2C/C=C\CCC(=O)O1.
What is the InChIKey of (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione?
The InChIKey is IBNQWLQHKGCPPD-JNQZYWRGSA-N. The full InChI is InChI=1S/C22H28O3/c1-2-3-4-5-6-9-12-19-15-16-20-18(14-17-21(20)23)11-8-7-10-13-22(24)25-19/h3-4,6-9,14,16-19H,2,5,10-13,15H2,1H3/b4-3-,8-7-,9-6-,20-16+/t18-,19+/m1/s1.
What are the key properties of (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione?
(1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione has a molecular weight of 340.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,9Z,12R)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione is sourced from PubChem (CID 155814830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).