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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
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ChemBase ID:
159988
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Molecular Formular:
C28H31NO5
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Molecular Mass:
461.54944
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Monoisotopic Mass:
461.2202231
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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
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Cite this record
CBID:159988 http://www.chembase.cn/molecule-159988.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(3aR,5S,6aS)-5-[1-amino-2-(triphenylmethoxy)ethyl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
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Synonyms
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5-Amino-5-deoxy-1,2-O-(1-methylethylidene)-6-O-(triphenylmethyl)-α-D-galactofuranose
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5-Amino-5-deoxy-1,2-O-isopropylidene-6-O-trityl-α-D-galactofuranose
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.991034
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.6626056
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LogD (pH = 7.4)
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3.166572
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Log P
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4.463085
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Molar Refractivity
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129.5893 cm3
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Polarizability
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51.371624 Å3
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Polar Surface Area
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83.17 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent