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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
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ChemBase ID:
305101
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Molecular Formular:
C17H26O3
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Molecular Mass:
278.38654
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Monoisotopic Mass:
278.18819469
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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
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Cite this record
CBID:305101 http://www.chembase.cn/molecule-305101.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(2S,4aR,5S,8R,8aS)-5-isopropyl-3,8-dimethyl-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-2-yl acetate
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Synonyms
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3-Acetoxy-4-cadinen-8-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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3.140991
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LogD (pH = 7.4)
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3.140991
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Log P
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3.140991
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Molar Refractivity
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79.0827 cm3
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Polarizability
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31.177273 Å3
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Polar Surface Area
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43.37 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Cryst.
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent