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105181-06-4 molecular structure
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(1S,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2,6-dione

ChemBase ID: 305135
Molecular Formular: C15H22O2
Molecular Mass: 234.33398
Monoisotopic Mass: 234.16197994
SMILES and InChIs

SMILES:
C1(=O)C(=C[C@H]2[C@@H](C1)[C@@H](CC(=O)[C@H]2C(C)C)C)C
Canonical SMILES:
C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C
InChI:
InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m1/s1
InChIKey:
CUTPLKRCZNTUMR-ZFVXVEAMSA-N

Cite this record

CBID:305135 http://www.chembase.cn/molecule-305135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2,6-dione
IUPAC Traditional name
(1S,4R,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
Synonyms
4-Cadinene-3,8-dione
9-Oxoageraphorone
CAS Number
105181-06-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01546
Data Source Data ID Price
BioBioPha
BBP01546 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2633932  LogD (pH = 7.4) 3.2633932 
Log P 3.2633932  Molar Refractivity 69.1089 cm3
Polarizability 26.802181 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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