-
(2S,3S,4S,5R)-2-{[(2R,4aR,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2,5-bis(hydroxymethyl)oxolane-3,4-diol
-
ChemBase ID:
177960
-
Molecular Formular:
C15H26O12
-
Molecular Mass:
398.35974
-
Monoisotopic Mass:
398.14242627
-
SMILES and InChIs
SMILES:
[C@H]1([C@@H]([C@](O[C@@H]1CO)(CO)OC1[C@H]([C@@H](O)[C@@H]2O[C@](OC[C@H]2O1)(C)OC)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@]([C@H]([C@H]1O)O)(CO)OC1O[C@@H]2CO[C@@](O[C@H]2[C@@H]([C@@H]1O)O)(C)OC
InChI:
InChI=1S/C15H26O12/c1-14(22-2)23-4-7-11(26-14)9(19)10(20)13(24-7)27-15(5-17)12(21)8(18)6(3-16)25-15/h6-13,16-21H,3-5H2,1-2H3/t6-,7-,8-,9-,10-,11-,12+,13?,14-,15+/m1/s1
InChIKey:
GPHQAYOJGDRUCF-IMHPQFSFSA-N
-
Cite this record
CBID:177960 http://www.chembase.cn/molecule-177960.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S,3S,4S,5R)-2-{[(2R,4aR,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2,5-bis(hydroxymethyl)oxolane-3,4-diol
|
|
|
IUPAC Traditional name
|
(2S,3S,4S,5R)-2-{[(2R,4aR,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2,5-bis(hydroxymethyl)oxolane-3,4-diol
|
|
|
Synonyms
|
β-D-Fructofuranosyl 4,6-O-(1-Methoxyethylidene)-α-D-glucopyranoside
|
Sucrose 4,6-Methyl Orthoester
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.867487
|
H Acceptors
|
12
|
H Donor
|
6
|
LogD (pH = 5.5)
|
-2.4975882
|
LogD (pH = 7.4)
|
-2.4976027
|
Log P
|
-2.497588
|
Molar Refractivity
|
82.4399 cm3
|
Polarizability
|
34.585632 Å3
|
Polar Surface Area
|
176.76 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
|
Methanol
|
Show
data source
|
|
Apperance
|
White Solid
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent