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5-[(1S,3aR,4S,6aR)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
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ChemBase ID:
305351
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Molecular Formular:
C25H28O6
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Molecular Mass:
424.48622
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Monoisotopic Mass:
424.18858862
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SMILES and InChIs
SMILES:
c1(c(ccc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc2c(cc1)OCO2)OCC=C(C)C)OC
Canonical SMILES:
COc1cc(ccc1OCC=C(C)C)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2
InChI:
InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24+,25+/m0/s1
InChIKey:
WXYFFRZGPDZASV-QKFIJCJASA-N
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Cite this record
CBID:305351 http://www.chembase.cn/molecule-305351.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(1S,3aR,4S,6aR)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
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IUPAC Traditional name
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5-[(1S,3aR,4S,6aR)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
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Synonyms
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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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6
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H Donor
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0
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LogD (pH = 5.5)
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3.8693697
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LogD (pH = 7.4)
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3.8693697
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Log P
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3.8693697
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Molar Refractivity
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116.0235 cm3
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Polarizability
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45.518383 Å3
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Polar Surface Area
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55.38 Å2
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Rotatable Bonds
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6
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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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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent