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74713-15-8 molecular structure
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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

ChemBase ID: 305018
Molecular Formular: C18H26O11
Molecular Mass: 418.39244
Monoisotopic Mass: 418.14751165
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

Cite this record

CBID:305018 http://www.chembase.cn/molecule-305018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
Secoxyloganin methyl ester
CAS Number
74713-15-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01389
Data Source Data ID Price
BioBioPha
BBP01389 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.207016  H Acceptors
H Donor LogD (pH = 5.5) -1.385441 
LogD (pH = 7.4) -1.3854476  Log P -1.385441 
Molar Refractivity 94.2151 cm3 Polarizability 38.361877 Å3
Polar Surface Area 161.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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