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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
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ChemBase ID:
306355
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Molecular Formular:
C22H28O6
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Molecular Mass:
388.45412
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Monoisotopic Mass:
388.18858862
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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
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Cite this record
CBID:306355 http://www.chembase.cn/molecule-306355.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(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
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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
Acid pKa
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14.876724
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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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3.8170307
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LogD (pH = 7.4)
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3.8170307
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Log P
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3.8170307
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Molar Refractivity
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105.7994 cm3
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Polarizability
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41.364487 Å3
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Polar Surface Area
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63.22 Å2
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Rotatable Bonds
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7
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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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Solid
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent