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113270-98-7 molecular structure
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3R)-3-[4-(acetyloxy)phenyl]-1-oxo-3,4-dihydro-1H-2-benzopyran-8-yl]oxy}oxan-2-yl]methyl acetate

ChemBase ID: 305237
Molecular Formular: C31H32O14
Molecular Mass: 628.57738
Monoisotopic Mass: 628.1792057
SMILES and InChIs

SMILES:
c1cc(c2c(c1)C[C@@H](OC2=O)c1ccc(cc1)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Canonical SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)O[C@H](C3)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C31H32O14/c1-15(32)38-14-25-27(40-17(3)34)28(41-18(4)35)29(42-19(5)36)31(45-25)44-23-8-6-7-21-13-24(43-30(37)26(21)23)20-9-11-22(12-10-20)39-16(2)33/h6-12,24-25,27-29,31H,13-14H2,1-5H3/t24-,25-,27-,28+,29-,31-/m1/s1
InChIKey:
AVJCERHUOKLBBK-ZSILUESDSA-N

Cite this record

CBID:305237 http://www.chembase.cn/molecule-305237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3R)-3-[4-(acetyloxy)phenyl]-1-oxo-3,4-dihydro-1H-2-benzopyran-8-yl]oxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3R)-3-[4-(acetyloxy)phenyl]-1-oxo-3,4-dihydro-2-benzopyran-8-yl]oxy}oxan-2-yl]methyl acetate
Synonyms
NPD
(3R)-Hydrangenol 8-O-glucoside pentaacetate
CAS Number
113270-98-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01680
Data Source Data ID Price
BioBioPha
BBP01680 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4009807  LogD (pH = 7.4) 2.4009807 
Log P 2.4009807  Molar Refractivity 147.5394 cm3
Polarizability 59.641747 Å3 Polar Surface Area 176.26 Å2
Rotatable Bonds 14  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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