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126787-65-3 molecular structure
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(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol

ChemBase ID: 158607
Molecular Formular: C14H17NO6
Molecular Mass: 295.28788
Monoisotopic Mass: 295.10558727
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11+,12+,13-,14-/m1/s1
InChIKey:
XVARCVCWNFACQC-MBJXGIAVSA-N

Cite this record

CBID:158607 http://www.chembase.cn/molecule-158607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
Synonyms
Indoxyl β-D-galactopyranoside
CAS Number
126787-65-3
MDL Number
MFCD00083389
PubChem SID
24896118
162252743
PubChem CID
2733771

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 2733771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.199911  H Acceptors
H Donor LogD (pH = 5.5) -0.49962568 
LogD (pH = 7.4) -0.49963248  Log P -0.4996256 
Molar Refractivity 71.2698 cm3 Polarizability 29.74737 Å3
Polar Surface Area 115.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Impurities
≤1 mol/mol acetone expand Show data source
Empirical Formula (Hill Notation)
C14H17NO6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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