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104975-02-2 molecular structure
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(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-ylidene)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate

ChemBase ID: 305026
Molecular Formular: C17H24O3
Molecular Mass: 276.37066
Monoisotopic Mass: 276.17254463
SMILES and InChIs

SMILES:
[C@H]1(C(=C[C@H]2[C@@H](C1)[C@@H](CC(=O)C2=C(C)C)C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)C(=C(C)C)[C@H]2C=C1C
InChI:
InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13+,14+,16+/m1/s1
InChIKey:
HIEJMYXUMUNVKS-NCFRWKGYSA-N

Cite this record

CBID:305026 http://www.chembase.cn/molecule-305026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-ylidene)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
IUPAC Traditional name
(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-ylidene)-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl acetate
Synonyms
3-Acetoxy-4,7(11)-cadinadien-8-one
CAS Number
104975-02-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01399
Data Source Data ID Price
BioBioPha
BBP01399 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9477208  LogD (pH = 7.4) 2.9477208 
Log P 2.9477208  Molar Refractivity 79.692 cm3
Polarizability 30.935562 Å3 Polar Surface Area 43.37 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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