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217650-27-6 molecular structure
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(1R,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol

ChemBase ID: 305089
Molecular Formular: C15H26O
Molecular Mass: 222.36634
Monoisotopic Mass: 222.19836545
SMILES and InChIs

SMILES:
C1C(=C[C@H]2[C@@H](C1)[C@@H](CC[C@]2(C(C)C)O)C)C
Canonical SMILES:
CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@@]2(O)C(C)C
InChI:
InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1
InChIKey:
MUROKQYXIPVTGD-CBBWQLFWSA-N

Cite this record

CBID:305089 http://www.chembase.cn/molecule-305089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol
IUPAC Traditional name
(1R,4R,4aS,8aR)-1-isopropyl-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
Synonyms
4-Cadinen-7-ol
CAS Number
217650-27-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01481
Data Source Data ID Price
BioBioPha
BBP01481 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6946266  LogD (pH = 7.4) 3.6946273 
Log P 3.6946275  Molar Refractivity 69.2765 cm3
Polarizability 27.301434 Å3 Polar Surface Area 20.23 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

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PATENTS

PATENTS

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