-
3,8-dihydroxy-15,16,17-trimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
-
ChemBase ID:
305443
-
Molecular Formular:
C22H26O6
-
Molecular Mass:
386.43824
-
Monoisotopic Mass:
386.17293855
-
SMILES and InChIs
SMILES:
c12c3cc(ccc3O)CC(C(=O)CCCCc(c(c(c1OC)OC)OC)c2)O
Canonical SMILES:
COc1c2CCCCC(=O)C(Cc3cc(c(c2)c(c1OC)OC)c(O)cc3)O
InChI:
InChI=1S/C22H26O6/c1-26-20-14-6-4-5-7-18(24)19(25)11-13-8-9-17(23)15(10-13)16(12-14)21(27-2)22(20)28-3/h8-10,12,19,23,25H,4-7,11H2,1-3H3
InChIKey:
IFQDEGDKLBEYHN-UHFFFAOYSA-N
-
Cite this record
CBID:305443 http://www.chembase.cn/molecule-305443.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3,8-dihydroxy-15,16,17-trimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
|
|
|
IUPAC Traditional name
|
3,8-dihydroxy-15,16,17-trimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
|
|
|
Synonyms
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.004809
|
H Acceptors
|
6
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.5794337
|
LogD (pH = 7.4)
|
3.5689793
|
Log P
|
3.5795686
|
Molar Refractivity
|
105.9835 cm3
|
Polarizability
|
42.208485 Å3
|
Polar Surface Area
|
85.22 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent