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60132-35-6 molecular structure
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(1S,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol

ChemBase ID: 304226
Molecular Formular: C15H28O2
Molecular Mass: 240.38162
Monoisotopic Mass: 240.20893014
SMILES and InChIs

SMILES:
C1C[C@]([C@@H]2[C@@](C1)(CC[C@H](C2)C(C)(C)O)C)(C)O
Canonical SMILES:
CC([C@@H]1CC[C@]2([C@H](C1)[C@@](C)(O)CCC2)C)(O)C
InChI:
InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14+,15+/m1/s1
InChIKey:
LKKDASYGWYYFIK-DHMWGJHJSA-N

Cite this record

CBID:304226 http://www.chembase.cn/molecule-304226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol
IUPAC Traditional name
(1S,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-ol
Synonyms
Pterodondiol
CAS Number
60132-35-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00344
Data Source Data ID Price
BioBioPha
BBP00344 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.247839  H Acceptors
H Donor LogD (pH = 5.5) 2.564166 
LogD (pH = 7.4) 2.5641665  Log P 2.5641665 
Molar Refractivity 70.2661 cm3 Polarizability 28.137695 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Cryst. expand Show data source
Purity
99.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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