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117591-81-8 molecular structure
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3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]furan

ChemBase ID: 304556
Molecular Formular: C20H28O
Molecular Mass: 284.43572
Monoisotopic Mass: 284.21401552
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/c1ccoc1)C)(C)C
Canonical SMILES:
C=C1CC[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C
InChI:
InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1
InChIKey:
QXVXYNOIXUIXBI-NDLVVHCESA-N

Cite this record

CBID:304556 http://www.chembase.cn/molecule-304556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]furan
IUPAC Traditional name
3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]furan
Synonyms
15,16-Epoxy-8(17),11,13(16),14-labdatetraene
Coronarin E
CAS Number
117591-81-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00784
Data Source Data ID Price
BioBioPha
BBP00784 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.6643324  LogD (pH = 7.4) 5.6643324 
Log P 5.6643324  Molar Refractivity 89.4035 cm3
Polarizability 34.838203 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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