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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
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ChemBase ID:
129683
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Molecular Formular:
C17H24O9
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Molecular Mass:
372.36706
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Monoisotopic Mass:
372.14203235
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SMILES and InChIs
SMILES:
O(c1c(OC)cc(/C=C/CO)cc1OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Canonical SMILES:
OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/t12-,13-,14+,15-,17+/m1/s1
InChIKey:
QJVXKWHHAMZTBY-GAGVYUBLSA-N
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Cite this record
CBID:129683 http://www.chembase.cn/molecule-129683.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol
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IUPAC Traditional name
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
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syringin
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Synonyms
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Eleutheroside B
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Ilexanthin A
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Ligustrin
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Lilacin
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Magnolenin
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Methoxyconiferine
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Sinapyl alcohol 4-O-glucoside
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Siringin
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Syringoside
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Syringin
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Syringin
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(E)-4-[-3-Hydroxy-1-propenyl]-2,6-dimethoxyphenyl-β-D-glucopyranoside
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Syringin
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Eleutheroside B
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CAS Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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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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12.199723
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H Acceptors
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9
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H Donor
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5
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LogD (pH = 5.5)
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-1.0711644
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LogD (pH = 7.4)
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-1.071171
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Log P
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-1.0711643
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Molar Refractivity
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90.2442 cm3
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Polarizability
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35.68462 Å3
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Polar Surface Area
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138.07 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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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent