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88668-99-9 molecular structure
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(1S,4aS,7R,7aR)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

ChemBase ID: 306351
Molecular Formular: C16H24O9
Molecular Mass: 360.35636
Monoisotopic Mass: 360.14203235
SMILES and InChIs

SMILES:
[C@H]12[C@H]([C@@H](OC=C1C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H](CC2)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
InChIKey:
DSXFHNSGLYXPNG-PKUPRILXSA-N

Cite this record

CBID:306351 http://www.chembase.cn/molecule-306351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4aS,7R,7aR)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
IUPAC Traditional name
8-epideoxyloganic acid
Synonyms
8-Epideoxyloganic acid
CAS Number
88668-99-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03181
Data Source Data ID Price
BioBioPha
BBP03181 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.334426  H Acceptors
H Donor LogD (pH = 5.5) -2.1000013 
LogD (pH = 7.4) -3.8452787  Log P -0.90760803 
Molar Refractivity 81.1128 cm3 Polarizability 33.13031 Å3
Polar Surface Area 145.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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