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methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
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ChemBase ID:
305018
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Molecular Formular:
C18H26O11
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Molecular Mass:
418.39244
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Monoisotopic Mass:
418.14751165
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SMILES and InChIs
SMILES:
[C@@H]1([C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C=C)CC(=O)OC
Canonical SMILES:
COC(=O)C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1
InChIKey:
MPCHHOVJEMEKKG-VPNMNMBESA-N
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Cite this record
CBID:305018 http://www.chembase.cn/molecule-305018.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
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IUPAC Traditional name
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methyl (4S,5R,6S)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate
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Synonyms
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Secoxyloganin methyl ester
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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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12.207016
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H Acceptors
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9
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H Donor
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4
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LogD (pH = 5.5)
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-1.385441
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LogD (pH = 7.4)
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-1.3854476
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Log P
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-1.385441
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Molar Refractivity
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94.2151 cm3
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Polarizability
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38.361877 Å3
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Polar Surface Area
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161.21 Å2
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Rotatable Bonds
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9
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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