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80154-34-3 molecular structure
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4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde

ChemBase ID: 112093
Molecular Formular: C13H16O7
Molecular Mass: 284.26194
Monoisotopic Mass: 284.08960285
SMILES and InChIs

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey:
OLZAGZCCJJBKNZ-UJPOAAIJSA-N

Cite this record

CBID:112093 http://www.chembase.cn/molecule-112093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
IUPAC Traditional name
4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
Synonyms
HELECIN
CAS Number
80154-34-3
PubChem SID
162097519
PubChem CID
7573800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05222523 external link Add to cart Please log in.
Data Source Data ID
PubChem 7573800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200142  H Acceptors
H Donor LogD (pH = 5.5) -0.88588536 
LogD (pH = 7.4) -0.88589215  Log P -0.88588524 
Molar Refractivity 66.767296 cm3 Polarizability 26.55684 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222523 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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