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923950-05-4 molecular structure
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(2S,4aR,5S,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate

ChemBase ID: 305101
Molecular Formular: C17H26O3
Molecular Mass: 278.38654
Monoisotopic Mass: 278.18819469
SMILES and InChIs

SMILES:
[C@H]1(C(=C[C@H]2[C@@H](C1)[C@@H](CC(=O)[C@H]2C(C)C)C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)[C@H]([C@H]2C=C1C)C(C)C
InChI:
InChI=1S/C17H26O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,9-10,13-14,16-17H,7-8H2,1-5H3/t10-,13+,14+,16+,17+/m1/s1
InChIKey:
BJLBGEPDNAWIIP-NKJUWPKISA-N

Cite this record

CBID:305101 http://www.chembase.cn/molecule-305101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4aR,5S,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
IUPAC Traditional name
(2S,4aR,5S,8R,8aS)-5-isopropyl-3,8-dimethyl-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-2-yl acetate
Synonyms
3-Acetoxy-4-cadinen-8-one
CAS Number
923950-05-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01499
Data Source Data ID Price
BioBioPha
BBP01499 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.140991  LogD (pH = 7.4) 3.140991 
Log P 3.140991  Molar Refractivity 79.0827 cm3
Polarizability 31.177273 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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