(3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one

C13H14O4 — CID 122219532

IUPAC(3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one
SMILESC=C1COC(=O)[C@]1(O)C(=O)/C=C/C=C/C=C/C
InChIInChI=1S/C13H14O4/c1-3-4-5-6-7-8-11(14)13(16)10(2)9-17-12(13)15/h3-8,16H,2,9H2,1H3/b4-3+,6-5+,8-7+/t13-/m1/s1
InChIKeyXJTTZELYOODEAA-CWKUOFHZSA-N
MW234.25 g/mol
LogP1.09
Rot. Bonds4

About (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one

(3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one (PubChem CID 122219532) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one
PubChem CID122219532
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one
SMILESC=C1COC(=O)[C@]1(O)C(=O)/C=C/C=C/C=C/C
InChIInChI=1S/C13H14O4/c1-3-4-5-6-7-8-11(14)13(16)10(2)9-17-12(13)15/h3-8,16H,2,9H2,1H3/b4-3+,6-5+,8-7+/t13-/m1/s1
InChIKeyXJTTZELYOODEAA-CWKUOFHZSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one?
The IUPAC name of (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one (CID 122219532) is (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one?
The canonical SMILES for (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one is C=C1COC(=O)[C@]1(O)C(=O)/C=C/C=C/C=C/C.
What is the InChIKey of (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one?
The InChIKey is XJTTZELYOODEAA-CWKUOFHZSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-4-5-6-7-8-11(14)13(16)10(2)9-17-12(13)15/h3-8,16H,2,9H2,1H3/b4-3+,6-5+,8-7+/t13-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one?
(3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-methylidene-3-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxolan-2-one is sourced from PubChem (CID 122219532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).