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2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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ChemBase ID:
77928
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Molecular Formular:
C15H21BO3
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Molecular Mass:
260.13644
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Monoisotopic Mass:
260.15837493
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SMILES and InChIs
SMILES:
B1(c2cc3c(cc2)OCCC3)OC(C)(C(O1)(C)C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc2c(c1)CCCO2
InChI:
InChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13/h7-8,10H,5-6,9H2,1-4H3
InChIKey:
NDSHAELUPJMEBM-UHFFFAOYSA-N
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Cite this record
CBID:77928 http://www.chembase.cn/molecule-77928.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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IUPAC Traditional name
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2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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Synonyms
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6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chroman
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3,4-Dihydro-2H-chromene-6-boronic acid, pinacol ester
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3,4-Dihydro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-chromene
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Chroman-6-boronic acid, pinacol ester
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2-(Chroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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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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3
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H Donor
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0
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LogD (pH = 5.5)
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4.0257
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LogD (pH = 7.4)
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4.0257
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Log P
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4.0257
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Molar Refractivity
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70.0869 cm3
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Polarizability
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29.39335 Å3
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Polar Surface Area
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27.69 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent