(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one
Basic information
- CAS
130252-70-9- Standard SMILES
C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1- InChIKey
KFKSQOIZZRZEFC-BZFAMWISSA-N- Molecular formula
- C15H20O4
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.13615911
Overview
Antheindurolide A has been reported in Anthemis indurata with data available.
Names & identifiers
- Preferred name
- (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one
- IUPAC
- (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one
- English name
- 2(3H)-Furanone, dihydro-3-methylene-4-[3-methyl-4-(tetrahydro-4-methyl-5-oxo-2-furanyl)-2-buten-1-yl]-, stereoisomer
- Molecular formula
- C15H20O4
- Molecular weight
- 264.32
Names & synonyms
130252-70-9(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-oneAntheindurolide ANCGC00385163-01_C15H20O4_2(3H)-Furanone, dihydro-3-methylene-4-[(2E)-3-methyl-4-(tetrahydro-4-methyl-5-oxo-2-furanyl)-2-buten-1-yl]-, (4R)-orb2279335DTXSID401347663AKOS040736025NCGC00385163-01T126076(4R)-3-Methylene-4-[(2E)-3-methyl-4-(4-methyl-5-oxotetrahydro-2-furanyl)-2-buten-1-yl]dihydro-2(3H)-furanone2(3H)-Furanone, dihydro-3-methylene-4-[3-methyl-4-(tetrahydro-4-methyl-5-oxo-2-furanyl)-2-buten-1-yl]-, stereoisomer
Database identifiers
- CAS
130252-70-9- PubChem CID
- 14733728
- DTXSID
DTXSID401347663
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 462.2 · 462.2±28.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- water: slightly soluble
- form
- solid
- biological source
- plant
- Water Solubility
- water: slightly soluble
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChIKey
- KFKSQOIZZRZEFC-BZFAMWISSA-N
- SMILES
- O1C[C@@H](C(=C)C1=O)C\C=C(\CC2OC(=O)C(C2)C)/C
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesIt is a natural product derived from plant source th at finds application in compound screening libraries, cell signaling, metabolomics and phytochemical research.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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