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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
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ChemBase ID:
306363
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Molecular Formular:
C20H20O5
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Molecular Mass:
340.3698
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Monoisotopic Mass:
340.13107374
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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
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Cite this record
CBID:306363 http://www.chembase.cn/molecule-306363.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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-dihydro-1-benzofuran-6-one
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Synonyms
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1,6-Dihydro-4,7'-epoxy-1-methoxy-
3',4'-methylenedioxy-6-oxo-3,8'-lignan
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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3.1321886
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LogD (pH = 7.4)
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3.1321886
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Log P
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3.1321886
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Molar Refractivity
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94.1443 cm3
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Polarizability
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36.009567 Å3
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Polar Surface Area
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53.99 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Oil
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent