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57625-31-7 molecular structure
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(2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one

ChemBase ID: 306355
Molecular Formular: C22H28O6
Molecular Mass: 388.45412
Monoisotopic Mass: 388.18858862
SMILES and InChIs

SMILES:
c1(c(ccc(c1)[C@H]1O[C@]2([C@@]([C@@H]1C)(C=C(C(=O)C2)CC=C)OC)OC)OC)OC
Canonical SMILES:
C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc(c(c1)OC)OC
InChI:
InChI=1S/C22H28O6/c1-7-8-16-12-21(26-5)14(2)20(28-22(21,27-6)13-17(16)23)15-9-10-18(24-3)19(11-15)25-4/h7,9-12,14,20H,1,8,13H2,2-6H3/t14-,20+,21+,22-/m1/s1
InChIKey:
IYGFCSHMPLAHTK-WBBCYVCWSA-N

Cite this record

CBID:306355 http://www.chembase.cn/molecule-306355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one
IUPAC Traditional name
(2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-(prop-2-en-1-yl)-3,7-dihydro-2H-1-benzofuran-6-one
Synonyms
Piperenone
CAS Number
57625-31-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03185
Data Source Data ID Price
BioBioPha
BBP03185 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.876724  H Acceptors
H Donor LogD (pH = 5.5) 3.8170307 
LogD (pH = 7.4) 3.8170307  Log P 3.8170307 
Molar Refractivity 105.7994 cm3 Polarizability 41.364487 Å3
Polar Surface Area 63.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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