Home > Compound List > Compound details
105592-29-8 molecular structure
click picture or here to close

(1R,2S)-1-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]propane-1,2,3-triol

ChemBase ID: 161628
Molecular Formular: C17H24O7
Molecular Mass: 340.36826
Monoisotopic Mass: 340.15220311
SMILES and InChIs

SMILES:
[C@H]12[C@H](O[C@@H]([C@H]1OC(O2)(C)C)OCc1ccccc1)[C@@H]([C@@H](O)CO)O
Canonical SMILES:
OC[C@@H]([C@H]([C@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)OCc1ccccc1)O)O
InChI:
InChI=1S/C17H24O7/c1-17(2)23-14-13(12(20)11(19)8-18)22-16(15(14)24-17)21-9-10-6-4-3-5-7-10/h3-7,11-16,18-20H,8-9H2,1-2H3/t11-,12+,13+,14-,15-,16-/m0/s1
InChIKey:
QYCQBMVUWJKAQL-XFHWEBQZSA-N

Cite this record

CBID:161628 http://www.chembase.cn/molecule-161628.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S)-1-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]propane-1,2,3-triol
IUPAC Traditional name
(1R,2S)-1-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]propane-1,2,3-triol
Synonyms
Benzyl 2,3-O-Isopropylidene-L-glycero-α-D-mannoheptofuranoside
CAS Number
105592-29-8
PubChem SID
162255763
PubChem CID
71313849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B281050 external link Add to cart
PubChem 71313849 external link
Data Source Data ID Price
TRC
B281050 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.874848  H Acceptors
H Donor LogD (pH = 5.5) 0.50715005 
LogD (pH = 7.4) 0.5071486  Log P 0.50715005 
Molar Refractivity 83.4567 cm3 Polarizability 33.848694 Å3
Polar Surface Area 97.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle