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92233-55-1 molecular structure
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(2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)prop-2-en-1-yl acetate

ChemBase ID: 304340
Molecular Formular: C27H34O14
Molecular Mass: 582.55046
Monoisotopic Mass: 582.19485577
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)/C=C/COC(=O)C)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC
Canonical SMILES:
COc1cc(/C=C/COC(=O)C)cc(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC
InChI:
InChI=1S/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1
InChIKey:
KEQKIMKYTIOSCP-WSUMOVQPSA-N

Cite this record

CBID:304340 http://www.chembase.cn/molecule-304340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)prop-2-en-1-yl acetate
IUPAC Traditional name
(2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)prop-2-en-1-yl acetate
Synonyms
NPD
Syringin pentaacetate
CAS Number
92233-55-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00495
Data Source Data ID Price
BioBioPha
BBP00495 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1344628  LogD (pH = 7.4) 1.1344628 
Log P 1.1344628  Molar Refractivity 136.0017 cm3
Polarizability 54.968807 Å3 Polar Surface Area 168.42 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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