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91364-12-4 molecular structure
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1-[(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethan-1-one

ChemBase ID: 161631
Molecular Formular: C35H34O6
Molecular Mass: 550.64086
Monoisotopic Mass: 550.23553881
SMILES and InChIs

SMILES:
[C@H]1(C2[C@@H]([C@H](O1)OCc1ccccc1)OC(O2)(C)C)C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
O=C([C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C35H34O6/c1-34(2)40-31-30(39-33(32(31)41-34)37-23-25-15-7-3-8-16-25)29(36)24-38-35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,30-33H,23-24H2,1-2H3/t30-,31?,32-,33+/m1/s1
InChIKey:
SFFSXRAQVHMPKF-FEHQCYDISA-N

Cite this record

CBID:161631 http://www.chembase.cn/molecule-161631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethan-1-one
IUPAC Traditional name
1-[(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethanone
Synonyms
Phenylmethyl-2,3-O-(1-methylethylidene)-6-O-(triphenylmethyl)-α-D-lyxo-Hexofuranosid-5-ulose
Benzyl 2,3-O-isopropylidene-α-D-lyxo-hexofuranosid-5-ulose
Benzyl 2,3-O-Isopropylidene-6-O-trityl-5-keto-α-D-mannofuranose
CAS Number
91364-12-4
PubChem SID
162255766
PubChem CID
46783517

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B281375 external link Add to cart
PubChem 46783517 external link
Data Source Data ID Price
TRC
B281375 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.42004  H Acceptors
H Donor LogD (pH = 5.5) 7.4005537 
LogD (pH = 7.4) 7.4005537  Log P 7.4005537 
Molar Refractivity 156.4538 cm3 Polarizability 61.42606 Å3
Polar Surface Area 63.22 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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