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20493-56-5 molecular structure
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(5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one

ChemBase ID: 306272
Molecular Formular: C15H18O2
Molecular Mass: 230.30222
Monoisotopic Mass: 230.13067982
SMILES and InChIs

SMILES:
[C@]1([C@@H](C(=O)c2c(C1)occ2C)C(=C)C)(C=C)C
Canonical SMILES:
C=C[C@]1(C)Cc2occ(c2C(=O)[C@H]1C(=C)C)C
InChI:
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m1/s1
InChIKey:
ZVMJXSJCBLRAPD-UKRRQHHQSA-N

Cite this record

CBID:306272 http://www.chembase.cn/molecule-306272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one
IUPAC Traditional name
(5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-5,7-dihydro-1-benzofuran-4-one
Synonyms
Curzerenone
CAS Number
20493-56-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03073
Data Source Data ID Price
BioBioPha
BBP03073 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.612284  H Acceptors
H Donor LogD (pH = 5.5) 3.3534603 
LogD (pH = 7.4) 3.3534603  Log P 3.3534603 
Molar Refractivity 69.0832 cm3 Polarizability 26.215197 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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INTERNET

INTERNET

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