-
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
-
ChemBase ID:
305044
-
Molecular Formular:
C19H24O3
-
Molecular Mass:
300.39206
-
Monoisotopic Mass:
300.17254463
-
SMILES and InChIs
SMILES:
C1C[C@H]2C[C@H]([C@]1(C)C2(C)C)OC(=O)/C=C/c1ccc(cc1)O
Canonical SMILES:
O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C=C/c1ccc(cc1)O
InChI:
InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6+/t14-,16+,19+/m0/s1
InChIKey:
QDCGSCBAIQIGDY-NPEXALCXSA-N
-
Cite this record
CBID:305044 http://www.chembase.cn/molecule-305044.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
|
|
|
IUPAC Traditional name
|
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
|
|
|
Synonyms
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.398614
|
H Acceptors
|
2
|
H Donor
|
1
|
LogD (pH = 5.5)
|
4.719729
|
LogD (pH = 7.4)
|
4.7154737
|
Log P
|
4.7197833
|
Molar Refractivity
|
86.8629 cm3
|
Polarizability
|
34.009586 Å3
|
Polar Surface Area
|
46.53 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Solid
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent