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4137-56-8 molecular structure
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[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzene-1-sulfonate

ChemBase ID: 104343
Molecular Formular: C16H22O7S
Molecular Mass: 358.40668
Monoisotopic Mass: 358.10862404
SMILES and InChIs

SMILES:
CC1(C)O[C@@H]2[C@H](O[C@@H](OC)[C@@H]2O1)COS(=O)(=O)c1ccc(C)cc1
Canonical SMILES:
CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)COS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1
InChIKey:
IAPMZKRZMYQZSW-KBUPBQIOSA-N

Cite this record

CBID:104343 http://www.chembase.cn/molecule-104343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
Synonyms
Methyl 2,3-O-Isopropylidene-5-O-tosyl-β-D-ribofuranoside
Methyl 2,3-O-(1-Methylethylidene)-β-D-ribofuranoside 5-(4-Methylbenzenesulfonate)
NSC 85192
Methyl 2,3-O-Isopropylidene-5-O-p-tolylsulfonyl-β-D-ribofuranoside
Methyl 2,3-O-isopropylidene-5-O-(p-tolylsulfonyl)-β-D-ribofuranoside
METHYL 2,3-O-ISOPROPYLIDENE-5-O-(p-TOLYLSULFONYL)-β-D-RIBOFURANOSIDE
CAS Number
4137-56-8
MDL Number
MFCD00038411
PubChem SID
162091067
24896749
PubChem CID
11013769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11013769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6074586  LogD (pH = 7.4) 2.6074586 
Log P 2.6074586  Molar Refractivity 84.8618 cm3
Polarizability 34.925518 Å3 Polar Surface Area 80.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
83-84°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
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
Purity
≥98% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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