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Sku: 197678
Categories: Chemical

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PubChem CID 197678
Structure
Shinflavanone_small.pngShinflavanone_3D_Structure.png
Molecular Formula

C25H26O4

Synonyms

Shinflavanone

157414-03-4

(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone

(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one

CHEMBL590635

Molecular Weight

 

390.5

Structures

1.12D Structure

Chemical Structure Depiction
Shinflavanone.png

Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one

2.1.2 InChI

InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1

2.1.3 InChIKey

NEIURIYDQMKXIG-QHCPKHFHSA-N

2.1.4 Canonical SMILES

CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C

2.1.5 Isomeric SMILES

CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C

2.2 Molecular Formula

C25H26O4

2.3 Other Identifiers

2.3.1 CAS

157414-03-4

2.3.2 DSSTox Substance ID

DTXSID80166259

2.3.3 Wikidata

Q83035477

2.4 Synonyms

2.4.1MeSH Entry Terms

shinflavanone

2.4.2 Depositor-Supplied Synonyms

Shinflavanone

157414-03-4

(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone

(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one

CHEMBL590635

SCHEMBL14100974

DTXSID80166259

CHEBI:175117

BDBM50267182

LMPK12140058

(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-]chromen-4-one

Chemical and Physical Properties

3.1 Computed Properties

Property Name Property Value Reference
Molecular Weight 390.5 Computed by PubChem 2.1 (PubChem release 2021.05.07)
XLogP3-AA 5.4 Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Hydrogen Bond Donor Count 1 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Hydrogen Bond Acceptor Count 4 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Rotatable Bond Count 3 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Exact Mass 390.18310931 Computed by PubChem 2.1 (PubChem release 2021.05.07)
Monoisotopic Mass 390.18310931 Computed by PubChem 2.1 (PubChem release 2021.05.07)
Topological Polar Surface Area 55.8 Ų Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Heavy Atom Count 29 Computed by PubChem
Formal Charge 0 Computed by PubChem
Complexity 674 Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Isotope Atom Count 0 Computed by PubChem
Defined Atom Stereocenter Count 1 Computed by PubChem
Undefined Atom Stereocenter Count 0 Computed by PubChem
Defined Bond Stereocenter Count 0 Computed by PubChem
Undefined Bond Stereocenter Count 0 Computed by PubChem
Covalently-Bonded Unit Count 1 Computed by PubChem
Compound Is Canonicalized Yes Computed by PubChem (release 2021.05.07)

 

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