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MFCD03427013 molecular structure
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4,5-diethyl 2-[4,5-bis(ethoxycarbonyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate

ChemBase ID: 92668
Molecular Formular: C16H24B2O12
Molecular Mass: 429.97656
Monoisotopic Mass: 430.14538701
SMILES and InChIs

SMILES:
B1(B2OC(C(O2)C(=O)OCC)C(=O)OCC)OC(C(O1)C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1OB(OC1C(=O)OCC)B1OC(C(O1)C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C16H24B2O12/c1-5-23-13(19)9-10(14(20)24-6-2)28-17(27-9)18-29-11(15(21)25-7-3)12(30-18)16(22)26-8-4/h9-12H,5-8H2,1-4H3
InChIKey:
LJOXKUBPSYCAFX-UHFFFAOYSA-N

Cite this record

CBID:92668 http://www.chembase.cn/molecule-92668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-diethyl 2-[4,5-bis(ethoxycarbonyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate
IUPAC Traditional name
4,5-diethyl 2-[4,5-bis(ethoxycarbonyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate
Synonyms
Bis(diethyl-D-tartrateglycolato)diboron
MDL Number
MFCD03427013
PubChem SID
162079366
PubChem CID
2737425

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2737425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0552  LogD (pH = 7.4) 3.0552 
Log P 3.0552  Molar Refractivity 85.64 cm3
Polarizability 38.896294 Å3 Polar Surface Area 142.12 Å2
Rotatable Bonds 13  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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