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[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
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ChemBase ID:
137310
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Molecular Formular:
C14H21BrO5S
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Molecular Mass:
381.28254
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Monoisotopic Mass:
380.02930677
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SMILES and InChIs
SMILES:
CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)OC[C@H]1[C@H](O1)CBr)C
Canonical SMILES:
BrC[C@H]1O[C@H]1COS(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O
InChI:
InChI=1S/C14H21BrO5S/c1-13(2)9-3-4-14(13,12(16)5-9)8-21(17,18)19-7-11-10(6-15)20-11/h9-11H,3-8H2,1-2H3/t9-,10-,11+,14-/m1/s1
InChIKey:
WVJLXXFXEMGBCM-NJBDSQKTSA-N
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Cite this record
CBID:137310 http://www.chembase.cn/molecule-137310.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
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IUPAC Traditional name
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[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
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Synonyms
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(2′S,3′S)-4′-Bromo-cis-2′,3′-epoxybutyl (1S)-10-camphorsulfonate
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(2′S,3′S)-4′-溴-顺式-2′,3′-环氧丁基(1S)-10-樟脑磺酸酯
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CAS Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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19.950624
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.1115866
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LogD (pH = 7.4)
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2.1115866
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Log P
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2.1115866
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Molar Refractivity
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79.8847 cm3
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Polarizability
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32.899803 Å3
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Polar Surface Area
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72.97 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent