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20194-41-6 molecular structure
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(2R,3R)-3,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-5-yl acetate

ChemBase ID: 305160
Molecular Formular: C25H24O11
Molecular Mass: 500.45146
Monoisotopic Mass: 500.13186159
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@@H]([C@@H](C2)OC(=O)C)c1cc(c(cc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)Oc1cc2O[C@H](c3ccc(c(c3)OC(=O)C)OC(=O)C)[C@@H](Cc2c(c1)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25-/m1/s1
InChIKey:
BKYWAYNSDFXIPL-JWQCQUIFSA-N

Cite this record

CBID:305160 http://www.chembase.cn/molecule-305160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-3,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-5-yl acetate
IUPAC Traditional name
(2R,3R)-3,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-5-yl acetate
Synonyms
NPD
Epicatechin pentaacetate
CAS Number
20194-41-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01579
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8795376  LogD (pH = 7.4) 1.8795376 
Log P 1.8795376  Molar Refractivity 119.7572 cm3
Polarizability 47.740643 Å3 Polar Surface Area 140.73 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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