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138965-89-6 molecular structure
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(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-5-ethoxyoxolan-2-one

ChemBase ID: 304819
Molecular Formular: C22H34O3
Molecular Mass: 346.50356
Monoisotopic Mass: 346.25079495
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C/C=C/1\CC(OC1=O)OCC)C)(C)C
Canonical SMILES:
CCOC1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1
InChI:
InChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/b16-9+/t17-,18-,19?,22+/m0/s1
InChIKey:
HUJJMXMBEMUVOX-SQOKDOERSA-N

Cite this record

CBID:304819 http://www.chembase.cn/molecule-304819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-5-ethoxyoxolan-2-one
IUPAC Traditional name
(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-5-ethoxyoxolan-2-one
Synonyms
NPD
Coronarin D ethyl ether
CAS Number
138965-89-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01115
Data Source Data ID Price
BioBioPha
BBP01115 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.499909  LogD (pH = 7.4) 5.499909 
Log P 5.499909  Molar Refractivity 101.0729 cm3
Polarizability 40.03857 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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