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(1R,4R,8R)-5-benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-2,5-diene
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ChemBase ID:
141074
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Molecular Formular:
C22H30O
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Molecular Mass:
310.473
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Monoisotopic Mass:
310.22966558
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SMILES and InChIs
SMILES:
CC(C)CC1=C[C@@H]2C(=C[C@]1(C[C@@]2(C)OC)C)Cc1ccccc1
Canonical SMILES:
CO[C@]1(C)C[C@]2(C)C=C([C@H]1C=C2CC(C)C)Cc1ccccc1
InChI:
InChI=1S/C22H30O/c1-16(2)11-19-13-20-18(12-17-9-7-6-8-10-17)14-21(19,3)15-22(20,4)23-5/h6-10,13-14,16,20H,11-12,15H2,1-5H3/t20-,21+,22-/m1/s1
InChIKey:
ACWLDJOHMGJACE-BHIFYINESA-N
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Cite this record
CBID:141074 http://www.chembase.cn/molecule-141074.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,4R,8R)-5-benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-2,5-diene
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IUPAC Traditional name
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(1R,4R,8R)-5-benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-2,5-diene
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Synonyms
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(1R,4R,8R) Carreira DOLEFIN Ligand
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(1R,4R,8R)-8-Methoxy-1,8-dimethyl-2-(2-methylpropyl)-5-(phenylmethyl)bicyclo[2.2.2]octa-2,5-diene
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(1R,4R,8R)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene
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(1R,4R,8R) Carreira DOLEFIN 配体
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(1R,4R,8R)-5-苄基-2-异丁基-8-甲氧基-1,8-二甲基-2-双环[2.2.2]辛-2,5-二烯
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(1R,4R,8R)-5-苄基-8-甲氧基-1,8-二甲基-2-(2′-甲基丙基)-双环[2.2.2]辛-2,5-二烯
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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
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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5.2101183
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LogD (pH = 7.4)
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5.2101183
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Log P
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5.2101183
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Molar Refractivity
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99.6018 cm3
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Polarizability
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38.6249 Å3
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Polar Surface Area
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9.23 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
669490
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Application When used in conjunction with Rh precatalysts, selectively perform asymmetric conjugate addition to unsaturated esters and aldehydes.1,2 Carreira DOLEFIN Ligands Packaging 100 mg in glass bottle |
PATENTS
PATENTS
PubChem Patent
Google Patent