-
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
-
ChemBase ID:
304994
-
Molecular Formular:
C15H22O4
-
Molecular Mass:
266.33278
-
Monoisotopic Mass:
266.15180918
-
SMILES and InChIs
SMILES:
O1[C@@]2(CC[C@@H]3[C@@]4([C@@H]1OC(=O)[C@@H]([C@@H]4CC[C@H]3C)C)O2)C
Canonical SMILES:
C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@](O3)(O[C@H]4OC(=O)[C@@H]2C)C
InChI:
InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1
InChIKey:
ZQGMLVQZBIKKMP-DKGJTOOQSA-N
-
Cite this record
CBID:304994 http://www.chembase.cn/molecule-304994.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
|
|
|
IUPAC Traditional name
|
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
|
|
|
Synonyms
|
Arteamisinin III
|
Deoxyartemisinin
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
2.9298885
|
LogD (pH = 7.4)
|
2.9298885
|
Log P
|
2.9298885
|
Molar Refractivity
|
67.6004 cm3
|
Polarizability
|
27.62904 Å3
|
Polar Surface Area
|
44.76 Å2
|
Rotatable Bonds
|
0
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent