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(1S,2S,6R,8S)-2,9,9-trimethyl-4-(2-methylpropyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
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ChemBase ID:
290428
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Molecular Formular:
C14H25BO2
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Molecular Mass:
236.1581
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Monoisotopic Mass:
236.19476044
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SMILES and InChIs
SMILES:
CC1([C@H]2C[C@@H]1C[C@@H]1[C@@]2(C)OB(CC(C)C)O1)C
Canonical SMILES:
CC(CB1O[C@H]2[C@](O1)(C)[C@@H]1C[C@H](C2)C1(C)C)C
InChI:
InChI=1S/C14H25BO2/c1-9(2)8-15-16-12-7-10-6-11(13(10,3)4)14(12,5)17-15/h9-12H,6-8H2,1-5H3/t10-,11-,12+,14-/m0/s1
InChIKey:
QGWQMLAZUPRXGK-FMSGJZPZSA-N
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Cite this record
CBID:290428 http://www.chembase.cn/molecule-290428.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,6R,8S)-2,9,9-trimethyl-4-(2-methylpropyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
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IUPAC Traditional name
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(1S,2S,6R,8S)-2,9,9-trimethyl-4-(2-methylpropyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
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Synonyms
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(3aS,4S,6S,7aR)-2-Isobutyl-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
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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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2
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H Donor
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0
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LogD (pH = 5.5)
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4.3174
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LogD (pH = 7.4)
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4.3174
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Log P
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4.3174
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Molar Refractivity
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64.017 cm3
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Polarizability
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27.702463 Å3
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Polar Surface Area
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18.46 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent