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67591-05-3 molecular structure
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[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}oxan-2-yl]methyl acetate

ChemBase ID: 160681
Molecular Formular: C23H32O14
Molecular Mass: 532.49178
Monoisotopic Mass: 532.1792057
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)O[C@H]1[C@H]2[C@@H](C3O[C@@H]1CO3)OC(O2)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H]3COC(O3)[C@@H]3[C@H]2OC(O3)(C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C23H32O14/c1-9(24)28-7-13-15(30-10(2)25)17(31-11(3)26)19(32-12(4)27)22(34-13)35-16-14-8-29-21(33-14)20-18(16)36-23(5,6)37-20/h13-22H,7-8H2,1-6H3/t13-,14-,15-,16-,17+,18+,19+,20+,21?,22-/m1/s1
InChIKey:
FRBBVUORQLNNAB-NFDGPPLASA-N

Cite this record

CBID:160681 http://www.chembase.cn/molecule-160681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}oxan-2-yl]methyl acetate
Synonyms
1,6-Anhydro-2,3-O-(1-methylethylidene)-4-O-(2,3,4,6-tetra-O-acetyl-α-D-mannopyranosyl)-β-D-mannopyranose
1,6-Anhydro-2,3-O-(1-isopropylidene)-4-O-(2,3,4,6-tetra-O-acetyl-α-D-mannopyranosyl)-β-D-mannopyranose
CAS Number
67591-05-3
PubChem SID
162254816
PubChem CID
71313427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A648500 external link Add to cart
PubChem 71313427 external link
Data Source Data ID Price
TRC
A648500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 10  H Donor
LogD (pH = 5.5) -0.07474504  LogD (pH = 7.4) -0.07474504 
Log P -0.07474504  Molar Refractivity 113.6396 cm3
Polarizability 47.897476 Å3 Polar Surface Area 160.58 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Colourless Syrup 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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