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20880-92-6 molecular structure
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[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

ChemBase ID: 132212
Molecular Formular: C12H20O6
Molecular Mass: 260.2836
Monoisotopic Mass: 260.12598836
SMILES and InChIs

SMILES:
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CO)C
Canonical SMILES:
OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C
InChI:
InChI=1S/C12H20O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h7-9,13H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
InChIKey:
PSSHGMIAIUYOJF-XBWDGYHZSA-N

Cite this record

CBID:132212 http://www.chembase.cn/molecule-132212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
IUPAC Traditional name
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
Synonyms
2,3:4,5-Bis-O-(1-methylethylidene)-β-D-fructopyranose
2,3:4,5-Di-O-isopropylidene-β-D-fructopyranose
D-Fructopyranose diacetonide
2,3:4,5-Di-O-isopropylidene-β-D-fructopyranose
CAS Number
20880-92-6
MDL Number
MFCD00022183
PubChem SID
162226489
24893322
PubChem CID
10244345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10244345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.497552  H Acceptors
H Donor LogD (pH = 5.5) 0.64684993 
LogD (pH = 7.4) 0.6468496  Log P 0.64684993 
Molar Refractivity 60.7748 cm3 Polarizability 24.877773 Å3
Polar Surface Area 66.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
94-95°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Maryanoff, B.E., et al.: J. Med. Chem., 30, 880 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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