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84380-01-8 molecular structure
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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

ChemBase ID: 293755
Molecular Formular: C12H16O7
Molecular Mass: 272.25124
Monoisotopic Mass: 272.08960285
SMILES and InChIs

SMILES:
O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1Oc1ccc(O)cc1)O)O
Canonical SMILES:
OC[C@H]1O[C@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKey:
BJRNKVDFDLYUGJ-ZIQFBCGOSA-N

Cite this record

CBID:293755 http://www.chembase.cn/molecule-293755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
IUPAC Traditional name
α-arbutin
Synonyms
4-Hydroxyphenyl a-D-glucopyranoside
CAS Number
84380-01-8
MDL Number
MFCD09838262
PubChem SID
180679286
PubChem CID
158637

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD40815 Please log in.
Data Source Data ID
PubChem 158637 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.820456  H Acceptors
H Donor LogD (pH = 5.5) -0.90197355 
LogD (pH = 7.4) -0.9035902  Log P -0.9019529 
Molar Refractivity 62.1642 cm3 Polarizability 25.27814 Å3
Polar Surface Area 119.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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