(8-Hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methyloxirane-2-carboxylate
Basic information
- CAS
11024-67-2- Standard SMILES
C=C1CC(OC(=O)C2(C)CO2)C2C(=C)C(=O)OC2C2C1CC(O)C21CO1- InChIKey
HQZJODBJOBTCPI-UHFFFAOYSA-N- Molecular formula
- C19H22O7
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.13655304
Overview
(8-Hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methyloxirane-2-carboxylate has been reported in Centaurea babylonica with data available.
Names & identifiers
- Preferred name
- (8-Hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methyloxirane-2-carboxylate
- IUPAC
- (8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methyloxirane-2-carboxylate
- English name
- repin
- Molecular formula
- C19H22O7
- Molecular weight
- 362.37
Names & synonyms
orb1695499AKOS040753726T34288repin2-Oxiranecarboxylic acid, 2-methyl-, (2'R,3aR,4S,6aR,8S,9aS,9bS)-decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro[azuleno[4,5-b]furan-9(2H),2'-oxiran]-4-yl ester, (2S)-(2S)-2-Methyl-2-oxiranecarboxylic acid (3aR,9R)-3,3aβ,4,5,6,6aβ,7,8,9aβ,9bα-decahydro-8α-hydroxy-3,6-bis(methylene)-2-oxospiro[azuleno[4,5-b]furan-9(2H),2'-oxirane]-4β-yl esterOxiranecarboxylic acid, 2-methyl-, decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro(azuleno(4,5-B)furan-9(2H),2'-oxiran)-4-yl ester, (3ar-(3aalpha,4alpha(S*),6aalpha,8beta,9alpha,9aalpha,9bbeta))-
Database identifiers
- CAS
11024-67-2- PubChem CID
- 14466526
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 97.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 744
Physicochemical properties
- Melting point
- 155 · 155~157℃
- Boiling point
- 561.4 · 561.4±50.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 14.78 · 14.78±0.40(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…