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(3S,4R,5R,6S)-4,5-bis(benzoyloxy)-2-bromo-6-methyloxan-3-yl benzoate
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ChemBase ID:
162920
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Molecular Formular:
C27H23BrO7
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Molecular Mass:
539.37132
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Monoisotopic Mass:
538.06271508
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SMILES and InChIs
SMILES:
[C@@H]1([C@H]([C@@H]([C@@H](C(O1)Br)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
Canonical SMILES:
C[C@@H]1OC(Br)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChI:
InChI=1S/C27H23BrO7/c1-17-21(33-25(29)18-11-5-2-6-12-18)22(34-26(30)19-13-7-3-8-14-19)23(24(28)32-17)35-27(31)20-15-9-4-10-16-20/h2-17,21-24H,1H3/t17-,21+,22+,23-,24?/m0/s1
InChIKey:
ZNQXFYBHGDPZCZ-QTDWSHGNSA-N
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Cite this record
CBID:162920 http://www.chembase.cn/molecule-162920.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4R,5R,6S)-4,5-bis(benzoyloxy)-2-bromo-6-methyloxan-3-yl benzoate
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IUPAC Traditional name
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(3S,4R,5R,6S)-4,5-bis(benzoyloxy)-2-bromo-6-methyloxan-3-yl benzoate
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Synonyms
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6-Deoxy-L-galactopyranosyl Bromide Tribenzoate
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Bromo 2,3,4-Tri-O-benzoyl-L-fucopyranose
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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6.629334
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LogD (pH = 7.4)
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6.629334
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Log P
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6.629334
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Molar Refractivity
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130.1999 cm3
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Polarizability
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50.997692 Å3
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Polar Surface Area
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88.13 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent