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(3aR,9R,9aR,9bS)-2,2-dimethyl-octahydro-2H-[1,3]dioxolo[4,5-a]indolizin-9-ol
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ChemBase ID:
171912
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Molecular Formular:
C11H19NO3
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Molecular Mass:
213.27346
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Monoisotopic Mass:
213.13649347
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SMILES and InChIs
SMILES:
C1CCN2[C@H]([C@@H]1O)[C@H]1[C@@H](C2)OC(O1)(C)C
Canonical SMILES:
O[C@@H]1CCCN2[C@H]1[C@@H]1OC(O[C@@H]1C2)(C)C
InChI:
InChI=1S/C11H19NO3/c1-11(2)14-8-6-12-5-3-4-7(13)9(12)10(8)15-11/h7-10,13H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKey:
HEVZREBCOASZGR-ZYUZMQFOSA-N
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Cite this record
CBID:171912 http://www.chembase.cn/molecule-171912.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,9R,9aR,9bS)-2,2-dimethyl-octahydro-2H-[1,3]dioxolo[4,5-a]indolizin-9-ol
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IUPAC Traditional name
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(3aR,9R,9aR,9bS)-2,2-dimethyl-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
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Synonyms
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1,2-O-Isopropylidene 8α,β-Octahydroindolizidine-1α,2α,8β-triol
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(3aR,9R,9aR,9bS)-Octahydro-2,2-dimethyl-1,3-dioxolo[4,5-a]indolizin-9-ol
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Swainsonine Acetonide
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1,2-Isopropylidene Swainsonine
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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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14.506087
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-2.6476274
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LogD (pH = 7.4)
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-0.9132516
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Log P
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0.29562885
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Molar Refractivity
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55.3248 cm3
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Polarizability
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22.360905 Å3
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Polar Surface Area
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41.93 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Chloroform
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Show
data source
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Apperance
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White Crystalline Solid
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent