-
(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-5-hydroxyoxolan-2-one
-
ChemBase ID:
304774
-
Molecular Formular:
C20H30O3
-
Molecular Mass:
318.4504
-
Monoisotopic Mass:
318.21949482
-
SMILES and InChIs
SMILES:
C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C/C=C/1\CC(OC1=O)O)C)(C)C
Canonical SMILES:
OC1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1
InChI:
InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17?,20+/m0/s1
InChIKey:
DYYYQLXAGIXUGM-JQFPLDQISA-N
-
Cite this record
CBID:304774 http://www.chembase.cn/molecule-304774.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-5-hydroxyoxolan-2-one
|
|
|
IUPAC Traditional name
|
(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-5-hydroxyoxolan-2-one
|
|
|
Synonyms
|
15-Hydroxy-8(17),12-labdadien-16,15-olide
|
Coronarin D
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.242542
|
H Acceptors
|
2
|
H Donor
|
1
|
LogD (pH = 5.5)
|
4.4999747
|
LogD (pH = 7.4)
|
4.4999685
|
Log P
|
4.4999747
|
Molar Refractivity
|
91.5731 cm3
|
Polarizability
|
36.279427 Å3
|
Polar Surface Area
|
46.53 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
|
Solid
|
Show
data source
|
|
Purity
|
97.0
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent