-
(3aR,5S,6S,7aS)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-octahydro-1H-isoindole-5,6-diol
-
ChemBase ID:
470313
-
Molecular Formular:
C19H27NO3
-
Molecular Mass:
317.42258
-
Monoisotopic Mass:
317.19909373
-
SMILES and InChIs
SMILES:
N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cc2c(OC(C2)(C)C)cc1
Canonical SMILES:
O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc2c(c1)CC(O2)(C)C
InChI:
InChI=1S/C19H27NO3/c1-19(2)8-13-5-12(3-4-18(13)23-19)9-20-10-14-6-16(21)17(22)7-15(14)11-20/h3-5,14-17,21-22H,6-11H2,1-2H3/t14-,15+,16-,17-/m0/s1
InChIKey:
RSEXISHFKBTTPS-YVSFHVDLSA-N
-
Cite this record
CBID:470313 http://www.chembase.cn/molecule-470313.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3aR,5S,6S,7aS)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-octahydro-1H-isoindole-5,6-diol
|
|
|
IUPAC Traditional name
|
(3aR,5S,6S,7aS)-2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-octahydroisoindole-5,6-diol
|
|
|
Synonyms
|
(3aR*,5S*,6S*,7aS*)-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]octahydro-1H-isoindole-5,6-diol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.8972225
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-1.2577174
|
LogD (pH = 7.4)
|
0.49822357
|
Log P
|
1.5935439
|
Molar Refractivity
|
90.3455 cm3
|
Polarizability
|
35.439457 Å3
|
Polar Surface Area
|
52.93 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
1.6
|
LOG S
|
-1.87
|
Polar Surface Area
|
52.93 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent