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1049730-46-2 molecular structure
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2-{1,4-dioxaspiro[4.5]dec-7-en-7-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 65301
Molecular Formular: C14H23BO4
Molecular Mass: 266.14102
Monoisotopic Mass: 266.16893962
SMILES and InChIs

SMILES:
C12(OCCO1)CCC=C(B1OC(C(O1)(C)C)(C)C)C2
Canonical SMILES:
CC1(C)OB(OC1(C)C)C1=CCCC2(C1)OCCO2
InChI:
InChI=1S/C14H23BO4/c1-12(2)13(3,4)19-15(18-12)11-6-5-7-14(10-11)16-8-9-17-14/h6H,5,7-10H2,1-4H3
InChIKey:
XSOMCRLPERTSIS-UHFFFAOYSA-N

Cite this record

CBID:65301 http://www.chembase.cn/molecule-65301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1,4-dioxaspiro[4.5]dec-7-en-7-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-{1,4-dioxaspiro[4.5]dec-7-en-7-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
4,4,5,5-Tetramethyl-2-(1,4-dioxaspiro-[4.5]dec-7-en-7-yl)-1,3,2-dioxaborolane
CAS Number
1049730-46-2
MDL Number
MFCD11110349
PubChem SID
162031040
PubChem CID
45158874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45158874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5444  LogD (pH = 7.4) 2.5444 
Log P 2.5444  Molar Refractivity 69.1801 cm3
Polarizability 28.846746 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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