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68401-05-8 molecular structure
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(2S)-2-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 306019
Molecular Formular: C25H28O6
Molecular Mass: 424.48622
Monoisotopic Mass: 424.18858862
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1O)O)C/C=C(/CCC=C(C)C)\C)O)O
Canonical SMILES:
C/C(=C\Cc1cc(c(cc1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C
InChI:
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
InChIKey:
GJFHZVPRFLHEBR-KETROQBRSA-N

Cite this record

CBID:306019 http://www.chembase.cn/molecule-306019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(2S)-2-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one
Synonyms
Kuwanon E
CAS Number
68401-05-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02709
Data Source Data ID Price
BioBioPha
BBP02709 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8261724  H Acceptors
H Donor LogD (pH = 5.5) 5.9177933 
LogD (pH = 7.4) 5.778287  Log P 5.919824 
Molar Refractivity 121.3161 cm3 Polarizability 45.793774 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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