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102854-75-1 molecular structure
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(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carbaldehyde

ChemBase ID: 161630
Molecular Formular: C15H18O5
Molecular Mass: 278.30042
Monoisotopic Mass: 278.11542368
SMILES and InChIs

SMILES:
[C@H]1(C2[C@@H]([C@H](O1)OCc1ccccc1)OC(O2)(C)C)C=O
Canonical SMILES:
O=C[C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1
InChI:
InChI=1S/C15H18O5/c1-15(2)19-12-11(8-16)18-14(13(12)20-15)17-9-10-6-4-3-5-7-10/h3-8,11-14H,9H2,1-2H3/t11-,12?,13-,14+/m1/s1
InChIKey:
OGBMDKPBMYYRMN-RLAWYHOSSA-N

Cite this record

CBID:161630 http://www.chembase.cn/molecule-161630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carbaldehyde
IUPAC Traditional name
(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
Synonyms
Phenylmethyl (5S)-3,4-O-(1-Methylethylidene)-D-arabino-pentodialdo-5,2-furanoside
Benzyl 2,3-O-Isopropylidene-α-D-mannopentenofuranoside-6-aldehyde
CAS Number
102854-75-1
PubChem SID
162255765
PubChem CID
46783644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B281325 external link Add to cart
PubChem 46783644 external link
Data Source Data ID Price
TRC
B281325 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.669152  H Acceptors
H Donor LogD (pH = 5.5) 1.9294779 
LogD (pH = 7.4) 1.9294549  Log P 1.9294783 
Molar Refractivity 70.4737 cm3 Polarizability 28.323412 Å3
Polar Surface Area 53.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
77-79°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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