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132867-80-2 molecular structure
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(2S,4S)-2,3-bis(benzoyloxy)-6-methyloxan-4-yl benzoate

ChemBase ID: 178894
Molecular Formular: C27H24O7
Molecular Mass: 460.47526
Monoisotopic Mass: 460.15220311
SMILES and InChIs

SMILES:
C1(C[C@H](C([C@@H](O1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
Canonical SMILES:
CC1C[C@@H](OC(=O)c2ccccc2)C([C@@H](O1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChI:
InChI=1S/C27H24O7/c1-18-17-22(32-24(28)19-11-5-2-6-12-19)23(33-25(29)20-13-7-3-8-14-20)27(31-18)34-26(30)21-15-9-4-10-16-21/h2-16,18,22-23,27H,17H2,1H3/t18?,22-,23?,27-/m0/s1
InChIKey:
RYPRQSQRWYABQL-HPZABPEZSA-N

Cite this record

CBID:178894 http://www.chembase.cn/molecule-178894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-2,3-bis(benzoyloxy)-6-methyloxan-4-yl benzoate
IUPAC Traditional name
(2S,4S)-2,3-bis(benzoyloxy)-6-methyloxan-4-yl benzoate
Synonyms
1,2,3-Tri-O-benzoyl-4,6-dideoxy-α-L-xylo-hexopyranose
4,6-Dideoxy-α-L-xylo-hexopyranose Tribenzoate
1,2,3-Tri-O-benzoyl-4-deoxy-α-L-fucopyranose
CAS Number
132867-80-2
PubChem SID
164234804
PubChem CID
71752676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T767650 external link Add to cart
PubChem 71752676 external link
Data Source Data ID Price
TRC
T767650 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 122.7486 cm3 Polarizability 48.27879 Å3
Polar Surface Area 88.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 6.290565 
LogD (pH = 7.4) 6.290565  Log P 6.290565 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White Foam expand Show data source
Storage Warning
Store in freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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