Home > Compound List > Compound details
164256146 molecular structure
click picture or here to close

ethyl (1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinoline-2-carboxylate

ChemBase ID: 200236
Molecular Formular: C19H27NO4
Molecular Mass: 333.42198
Monoisotopic Mass: 333.19400835
SMILES and InChIs

SMILES:
N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)OCC
Canonical SMILES:
CCOC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
InChI:
InChI=1S/C19H27NO4/c1-3-24-18(21)20-13-12-19(22)11-5-4-6-16(19)17(20)14-7-9-15(23-2)10-8-14/h7-10,16-17,22H,3-6,11-13H2,1-2H3/t16-,17-,19-/m0/s1
InChIKey:
IKACVUUEOWOOPQ-LNLFQRSKSA-N

Cite this record

CBID:200236 http://www.chembase.cn/molecule-200236.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinoline-2-carboxylate
IUPAC Traditional name
ethyl (1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinoline-2-carboxylate
PubChem SID
164256146
PubChem CID
11875298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11875298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.449513  H Acceptors
H Donor LogD (pH = 5.5) 2.6010568 
LogD (pH = 7.4) 2.6010568  Log P 2.6010568 
Molar Refractivity 91.4792 cm3 Polarizability 36.01138 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds 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