1,2,3,4,6-Penta-O-benzoyl-D-mannopyranose
PubChem CID
11600102
Structure
Molecular Formula
Synonyms
- 96996-90-6
- 1,2,3,4,6-PENTA-O-BENZOYL-D-MANNOPYRANOSE
- D-Mannopyranose, pentabenzoate
- (3S,4S,5R,6R)-6-((benzoyloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrabenzoate
- [(2R,3R,4S,5S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
Molecular Weight
700.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-26
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
IUPAC Condensed
Bz(-2)[Bz(-3)][Bz(-4)][Bz(-6)]Man-O-Bz
IUPAC
benzoyl 2,3,4,6-tetra-O-benzoyl-D-manno-hexopyranoside
[(2R,3R,4S,5S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35+,41?/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
JJNMLNFZFGSWQR-HKNOGKPYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C41H32O11
Computed by PubChem 2.2 (PubChem release 2024.11.20)
96996-90-6
- 96996-90-6
- 1,2,3,4,6-PENTA-O-BENZOYL-D-MANNOPYRANOSE
- D-Mannopyranose, pentabenzoate
- (3S,4S,5R,6R)-6-((benzoyloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrabenzoate
- [(2R,3R,4S,5S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
- MFCD02683389
- (2R,3R,4S,5S)-4,5,6-tris(benzoyloxy)-2-[(benzoyloxy)methyl]oxan-3-yl benzoate
- 1,2,3,4,6-Penta-o-benzoyl-alpha,beta-D-mannopyranoside
- DTXSID60469210
- AKOS037645349
- HY-W053741
- AS-60311
- DB-250003
- CS-0046838
- W-204146
- (3S,4S,5R,6R)-6-((benzoyloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayltetrabenzoate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
700.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
8.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
700.19446183 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
700.19446183 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
141 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1190
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox1,2,3,4,6-PENTA-O-BENZOYL-D-MANNOPYRANOSEhttps://comptox.epa.gov/dashboard/DTXSID60469210
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidata1,2,3,4,6-PENTA-O-BENZOYL-D-MANNOPYRANOSEhttps://www.wikidata.org/wiki/Q82296824
- PubChem
CONTENTS