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7727-79-9 molecular structure
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(3R,5S,8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one

ChemBase ID: 306154
Molecular Formular: C15H18O3
Molecular Mass: 246.30162
Monoisotopic Mass: 246.12559444
SMILES and InChIs

SMILES:
C1C[C@]2([C@@H](C(=O)c3c(CC(=C1)C)occ3C)O2)C
Canonical SMILES:
CC1=CCC[C@]2(C)O[C@@H]2C(=O)c2c(C1)occ2C
InChI:
InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+/t14-,15-/m0/s1
InChIKey:
CVIVANCKIBYAOP-WSQYCBKMSA-N

Cite this record

CBID:306154 http://www.chembase.cn/molecule-306154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,5S,8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
IUPAC Traditional name
(3R,5S,8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
Synonyms
Zederone
CAS Number
7727-79-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02902
Data Source Data ID Price
BioBioPha
BBP02902 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.140602  H Acceptors
H Donor LogD (pH = 5.5) 2.8549101 
LogD (pH = 7.4) 2.8549101  Log P 2.8549101 
Molar Refractivity 69.6972 cm3 Polarizability 26.422453 Å3
Polar Surface Area 42.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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