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67920-48-3 molecular structure
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(2S,3S,5R)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,5,6-tetrahydro-1-benzofuran-6-one

ChemBase ID: 306363
Molecular Formular: C20H20O5
Molecular Mass: 340.3698
Monoisotopic Mass: 340.13107374
SMILES and InChIs

SMILES:
c12c(ccc(c1)[C@H]1OC3=CC(=O)[C@](C=C3[C@@H]1C)(CC=C)OC)OCO2
Canonical SMILES:
C=CC[C@@]1(OC)C=C2C(=CC1=O)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C20H20O5/c1-4-7-20(22-3)10-14-12(2)19(25-16(14)9-18(20)21)13-5-6-15-17(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19-,20+/m0/s1
InChIKey:
HCKMSYACKQLOPY-OCCQLPPTSA-N

Cite this record

CBID:306363 http://www.chembase.cn/molecule-306363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,5R)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3,5,6-tetrahydro-1-benzofuran-6-one
IUPAC Traditional name
(2S,3S,5R)-2-(2H-1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-6-one
Synonyms
1,6-Dihydro-4,7'-epoxy-1-methoxy- 3',4'-methylenedioxy-6-oxo-3,8'-lignan
CAS Number
67920-48-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03194
Data Source Data ID Price
BioBioPha
BBP03194 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1321886  LogD (pH = 7.4) 3.1321886 
Log P 3.1321886  Molar Refractivity 94.1443 cm3
Polarizability 36.009567 Å3 Polar Surface Area 53.99 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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