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66900-93-4 molecular structure
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(5S,8R,9R,10S)-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-8,9,10-triol

ChemBase ID: 304702
Molecular Formular: C9H16O6
Molecular Mass: 220.21974
Monoisotopic Mass: 220.09468823
SMILES and InChIs

SMILES:
C1[C@H]([C@H]([C@@H]([C@]2(O1)COC(O2)(C)C)O)O)O
Canonical SMILES:
O[C@@H]1CO[C@@]2([C@H]([C@@H]1O)O)COC(O2)(C)C
InChI:
InChI=1S/C9H16O6/c1-8(2)14-4-9(15-8)7(12)6(11)5(10)3-13-9/h5-7,10-12H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKey:
NCPKAWHTYZABFG-JAKMQLQISA-N

Cite this record

CBID:304702 http://www.chembase.cn/molecule-304702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S,8R,9R,10S)-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-8,9,10-triol
IUPAC Traditional name
(5S,8R,9R,10S)-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-8,9,10-triol
Synonyms
1,2-O-Isopropylidene-β-D-fructopyranose
CAS Number
66900-93-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00956
Data Source Data ID Price
BioBioPha
BBP00956 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.082473  H Acceptors
H Donor LogD (pH = 5.5) -1.0555748 
LogD (pH = 7.4) -1.0555837  Log P -1.0555747 
Molar Refractivity 48.5678 cm3 Polarizability 20.00014 Å3
Polar Surface Area 88.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Cryst. expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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