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102029-58-3 molecular structure
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(2R)-2-[(3aR,5S,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl benzoate

ChemBase ID: 145441
Molecular Formular: C19H24O10S
Molecular Mass: 444.45286
Monoisotopic Mass: 444.10901797
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](COC(=O)c1ccccc1)OS(=O)(=O)C)OC(O2)(C)C
Canonical SMILES:
CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H](OS(=O)(=O)C)COC(=O)c1ccccc1
InChI:
InChI=1S/C19H24O10S/c1-11(20)25-15-14(26-18-16(15)27-19(2,3)28-18)13(29-30(4,22)23)10-24-17(21)12-8-6-5-7-9-12/h5-9,13-16,18H,10H2,1-4H3/t13-,14-,15+,16-,18-/m1/s1
InChIKey:
ASSGEEKBKJCWQS-XLKGFZLASA-N

Cite this record

CBID:145441 http://www.chembase.cn/molecule-145441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[(3aR,5S,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl benzoate
IUPAC Traditional name
(2R)-2-[(3aR,5S,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl benzoate
Synonyms
3-O-Acetyl-6-O-benzoyl-5-O-(methylsulfonyl)-1,2-O-isopropylidene-α-D-glucofuranose
3-O-乙酰基-6-O-苯甲酰-5-O-(甲磺酰)-1,2-O-异亚丙基-α-D-呋喃(型)葡萄糖
CAS Number
102029-58-3
MDL Number
MFCD00074967
PubChem SID
162239647
PubChem CID
14077997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
332267 external link Add to cart Please log in.
Data Source Data ID
PubChem 14077997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6424749  LogD (pH = 7.4) 1.6424749 
Log P 1.6424749  Molar Refractivity 99.8564 cm3
Polarizability 41.514984 Å3 Polar Surface Area 123.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-130 °C(lit.) expand Show data source
Optical Rotation
[α]25/D -9°, c = 1 in chloroform 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)
C19H24O10S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 332267 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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