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MFCD00269929 molecular structure
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(4S)-4-[(3aR,5S,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

ChemBase ID: 91772
Molecular Formular: C19H26O6
Molecular Mass: 350.40614
Monoisotopic Mass: 350.17293855
SMILES and InChIs

SMILES:
O1CC([C@@H]2O[C@H]3[C@H]([C@H]2OCc2ccccc2)OC(O3)(C)C)OC1(C)C
Canonical SMILES:
CC1(C)O[C@@H]2[C@@H](O1)O[C@H]([C@@H]2OCc1ccccc1)C1COC(O1)(C)C
InChI:
InChI=1S/C19H26O6/c1-18(2)21-11-13(23-18)14-15(20-10-12-8-6-5-7-9-12)16-17(22-14)25-19(3,4)24-16/h5-9,13-17H,10-11H2,1-4H3/t13?,14-,15-,16-,17+/m0/s1
InChIKey:
ZHFVGOMEUGAIJX-DJVREKRWSA-N

Cite this record

CBID:91772 http://www.chembase.cn/molecule-91772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-[(3aR,5S,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
IUPAC Traditional name
(4S)-4-[(3aR,5S,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
Synonyms
3-O-Benzyl-1,2:5,6-di-O-isopropylidene-alpha-D-glucofuranose
MDL Number
MFCD00269929
PubChem SID
162078471
PubChem CID
71299572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 71299572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8399096  LogD (pH = 7.4) 2.8399096 
Log P 2.8399096  Molar Refractivity 89.7012 cm3
Polarizability 36.274258 Å3 Polar Surface Area 55.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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