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73489-97-1 molecular structure
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(2S)-7-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl acetate

ChemBase ID: 169888
Molecular Formular: C22H20O9
Molecular Mass: 428.3888
Monoisotopic Mass: 428.11073222
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1)OC)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
COc1ccc(cc1OC(=O)C)[C@@H]1CC(=O)c2c(O1)cc(cc2OC(=O)C)OC(=O)C
InChI:
InChI=1S/C22H20O9/c1-11(23)28-15-8-20(30-13(3)25)22-16(26)10-18(31-21(22)9-15)14-5-6-17(27-4)19(7-14)29-12(2)24/h5-9,18H,10H2,1-4H3/t18-/m0/s1
InChIKey:
JXQZPLOAXXMSJR-SFHVURJKSA-N

Cite this record

CBID:169888 http://www.chembase.cn/molecule-169888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-7-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl acetate
IUPAC Traditional name
(2S)-7-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-2,3-dihydro-1-benzopyran-5-yl acetate
Synonyms
(S)-5,7-Bis(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-2,3-dihydro-4H-1-benzopyran-4-one
Hesperetin Triacetate
Tri-O-acetylhesperetin
Hesperetin Triacetate
CAS Number
73489-97-1
PubChem SID
162264020
PubChem CID
69636311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H289520 external link Add to cart
PubChem 69636311 external link
Data Source Data ID Price
TRC
H289520 external link Add to cart Please log in.
Data Source Data ID
PubChem 69636311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.810349  H Acceptors
H Donor LogD (pH = 5.5) 1.7599157 
LogD (pH = 7.4) 1.7599155  Log P 1.7599157 
Molar Refractivity 105.2075 cm3 Polarizability 41.377853 Å3
Polar Surface Area 114.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colorless Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H289520 external link
Hesperidin (H281185) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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