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(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
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ChemBase ID:
304185
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Molecular Formular:
C26H30O6
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Molecular Mass:
438.5128
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Monoisotopic Mass:
438.20423868
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SMILES and InChIs
SMILES:
c1(cc(c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H](CC2=O)c1c(cc(cc1)O)OC)O)O
Canonical SMILES:
COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CC=C(C)C)c(cc2O)O
InChI:
InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1
InChIKey:
YLTPWCZXKJSORQ-GYCJOSAFSA-N
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Cite this record
CBID:304185 http://www.chembase.cn/molecule-304185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
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IUPAC Traditional name
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(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-1-benzopyran-4-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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8.131343
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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5.965095
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LogD (pH = 7.4)
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5.8918743
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Log P
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5.966102
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Molar Refractivity
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124.6735 cm3
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Polarizability
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47.6317 Å3
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Polar Surface Area
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96.22 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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false
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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