Home > Compound List > Compound details
55511-08-5 molecular structure
click picture or here to close

(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

Collapse All Expand All

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
Biondinin C
CAS Number
55511-08-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01422
Data Source Data ID Price
BioBioPha
BBP01422 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.398614  H Acceptors
H Donor 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
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Solid expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle