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109681-00-7 molecular structure
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(3aR,5S,6aS)-5-[1-amino-2-(triphenylmethoxy)ethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

ChemBase ID: 159988
Molecular Formular: C28H31NO5
Molecular Mass: 461.54944
Monoisotopic Mass: 461.2202231
SMILES and InChIs

SMILES:
[C@H]12C([C@@H](O[C@@H]1OC(O2)(C)C)C(N)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
Canonical SMILES:
NC([C@@H]1O[C@H]2[C@H](C1O)OC(O2)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C28H31NO5/c1-27(2)33-25-23(30)24(32-26(25)34-27)22(29)18-31-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-26,30H,18,29H2,1-2H3/t22?,23?,24-,25-,26+/m0/s1
InChIKey:
QDIJKOKPHRCUSP-HSNSGLIMSA-N

Cite this record

CBID:159988 http://www.chembase.cn/molecule-159988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,5S,6aS)-5-[1-amino-2-(triphenylmethoxy)ethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
IUPAC Traditional name
(3aR,5S,6aS)-5-[1-amino-2-(triphenylmethoxy)ethyl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
Synonyms
5-Amino-5-deoxy-1,2-O-(1-methylethylidene)-6-O-(triphenylmethyl)-α-D-galactofuranose
5-Amino-5-deoxy-1,2-O-isopropylidene-6-O-trityl-α-D-galactofuranose
CAS Number
109681-00-7
PubChem SID
162254123
PubChem CID
46780243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A603985 external link Add to cart
PubChem 46780243 external link
Data Source Data ID Price
TRC
A603985 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.991034  H Acceptors
H Donor LogD (pH = 5.5) 1.6626056 
LogD (pH = 7.4) 3.166572  Log P 4.463085 
Molar Refractivity 129.5893 cm3 Polarizability 51.371624 Å3
Polar Surface Area 83.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Foam expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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