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MFCD03427014 molecular structure
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4,5-bis(propan-2-yl) (4R,5R)-2-[(4S)-4,5-bis[(propan-2-yloxy)carbonyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate

ChemBase ID: 92748
Molecular Formular: C20H32B2O12
Molecular Mass: 486.08288
Monoisotopic Mass: 486.20798726
SMILES and InChIs

SMILES:
B1(B2O[C@H]([C@@H](O2)C(=O)OC(C)C)C(=O)OC(C)C)OC(C(=O)OC(C)C)[C@H](O1)C(=O)OC(C)C
Canonical SMILES:
CC(OC(=O)C1OB(O[C@@H]1C(=O)OC(C)C)B1O[C@H]([C@@H](O1)C(=O)OC(C)C)C(=O)OC(C)C)C
InChI:
InChI=1S/C20H32B2O12/c1-9(2)27-17(23)13-14(18(24)28-10(3)4)32-21(31-13)22-33-15(19(25)29-11(5)6)16(34-22)20(26)30-12(7)8/h9-16H,1-8H3/t13-,14-,15+,16?/m1/s1
InChIKey:
GDBJZTBFVNVAPH-JZWPEALZSA-N

Cite this record

CBID:92748 http://www.chembase.cn/molecule-92748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-bis(propan-2-yl) (4R,5R)-2-[(4S)-4,5-bis[(propan-2-yloxy)carbonyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate
IUPAC Traditional name
4,5-diisopropyl (4R,5R)-2-[(4S)-4,5-bis(isopropoxycarbonyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate
Synonyms
Bis(diisopropyl-D-tartrateglycolato)diboron
MDL Number
MFCD03427014
PubChem SID
162079446
PubChem CID
44119803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9482 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7076  LogD (pH = 7.4) 4.7076 
Log P 4.7076  Molar Refractivity 103.3152 cm3
Polarizability 46.16368 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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