Home > Compound List > Compound details
911714-91-5 molecular structure
click picture or here to close

(1R,2S,3R,6S,7S,10R)-3,7-dimethyl-10-(propan-2-yl)-11-oxatricyclo[5.3.1.02,6]undecan-3-ol

ChemBase ID: 305280
Molecular Formular: C15H26O2
Molecular Mass: 238.36574
Monoisotopic Mass: 238.19328007
SMILES and InChIs

SMILES:
[C@H]12[C@@H]([C@@H]3[C@H](CC[C@]1(C)O3)C(C)C)[C@@](CC2)(O)C
Canonical SMILES:
CC([C@H]1CC[C@@]2(O[C@@H]1[C@@H]1[C@@H]2CC[C@@]1(C)O)C)C
InChI:
InChI=1S/C15H26O2/c1-9(2)10-5-8-15(4)11-6-7-14(3,16)12(11)13(10)17-15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15+/m1/s1
InChIKey:
PEWNHOBTYNZGAR-FSKVPOERSA-N

Cite this record

CBID:305280 http://www.chembase.cn/molecule-305280.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,3R,6S,7S,10R)-3,7-dimethyl-10-(propan-2-yl)-11-oxatricyclo[5.3.1.02,6]undecan-3-ol
IUPAC Traditional name
(1R,2S,3R,6S,7S,10R)-10-isopropyl-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-3-ol
Synonyms
Chrysothol
CAS Number
911714-91-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01730
Data Source Data ID Price
BioBioPha
BBP01730 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.69403  H Acceptors
H Donor LogD (pH = 5.5) 2.5235877 
LogD (pH = 7.4) 2.5235877  Log P 2.5235877 
Molar Refractivity 68.2462 cm3 Polarizability 27.480394 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil 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