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4306-35-8 molecular structure
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(1S,2R,3R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol

ChemBase ID: 138463
Molecular Formular: C9H18O6
Molecular Mass: 222.23562
Monoisotopic Mass: 222.1103383
SMILES and InChIs

SMILES:
CC1(OC[C@@H](O1)[C@H]([C@@H]([C@@H](CO)O)O)O)C
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H]1COC(O1)(C)C)O)O)O
InChI:
InChI=1S/C9H18O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKey:
CWNIYRGNKYHYHW-WCTZXXKLSA-N

Cite this record

CBID:138463 http://www.chembase.cn/molecule-138463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,3R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
IUPAC Traditional name
(1S,2R,3R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
Synonyms
1,2-O-Isopropylidene-D-mannitol
1,2-O-异亚丙基-D-甘露糖醇
CAS Number
4306-35-8
MDL Number
MFCD00075599
Beilstein Number
82209
PubChem SID
24863324
162232719
PubChem CID
56846520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
374679 external link Add to cart Please log in.
Data Source Data ID
PubChem 56846520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.663943  H Acceptors
H Donor LogD (pH = 5.5) -2.0275943 
LogD (pH = 7.4) -2.0275967  Log P -2.0275943 
Molar Refractivity 50.6106 cm3 Polarizability 20.630497 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-161 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +4°, c = 4 in H2O 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H18O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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