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2-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

ChemBase ID: 340071
Molecular Formular: C13H19NO5
Molecular Mass: 269.29366
Monoisotopic Mass: 269.12632271
SMILES and InChIs

SMILES:
c1c(=O)c(coc1CN1C[C@H]([C@H](CC1)CO)O)OC
Canonical SMILES:
OC[C@H]1CCN(C[C@H]1O)Cc1occ(c(=O)c1)OC
InChI:
InChI=1S/C13H19NO5/c1-18-13-8-19-10(4-11(13)16)5-14-3-2-9(7-15)12(17)6-14/h4,8-9,12,15,17H,2-3,5-7H2,1H3/t9-,12-/m1/s1
InChIKey:
QUXMZRYPCAIZDS-BXKDBHETSA-N

Cite this record

CBID:340071 http://www.chembase.cn/molecule-340071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
IUPAC Traditional name
2-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxypyran-4-one
Synonyms
2-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]methyl}-5-methoxy-4H-pyran-4-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13821347 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.451108  H Acceptors
H Donor LogD (pH = 5.5) -1.9254107 
LogD (pH = 7.4) -0.9794099  Log P -0.93359464 
Molar Refractivity 71.5487 cm3 Polarizability 27.020937 Å3
Polar Surface Area 79.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.88  LOG S 0.57 
Polar Surface Area 83.14 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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