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(1S,2S,6R,8S)-2,9,9-trimethyl-4-(prop-2-en-1-yl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
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ChemBase ID:
141238
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Molecular Formular:
C13H21BO2
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Molecular Mass:
220.11564
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Monoisotopic Mass:
220.16346031
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SMILES and InChIs
SMILES:
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)CC=C
Canonical SMILES:
C=CCB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
InChI:
InChI=1S/C13H21BO2/c1-5-6-14-15-11-8-9-7-10(12(9,2)3)13(11,4)16-14/h5,9-11H,1,6-8H2,2-4H3/t9-,10-,11+,13-/m0/s1
InChIKey:
ZWEMLWHNKCNXMY-KQXIARHKSA-N
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Cite this record
CBID:141238 http://www.chembase.cn/molecule-141238.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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
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Synonyms
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(+)-Allylboronic acid pinanediol ester
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(+)-烯丙基硼酸蒎烷二醇酯
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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
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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3.7718
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LogD (pH = 7.4)
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3.7718
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Log P
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3.7718
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Molar Refractivity
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59.5125 cm3
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Polarizability
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25.61975 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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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent