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3162-96-7 molecular structure
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6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

ChemBase ID: 295286
Molecular Formular: C14H18O6
Molecular Mass: 282.28912
Monoisotopic Mass: 282.1103383
SMILES and InChIs

SMILES:
COC1C(C(C2C(O1)COC(O2)c1ccccc1)O)O
Canonical SMILES:
COC1OC2COC(OC2C(C1O)O)c1ccccc1
InChI:
InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3
InChIKey:
VVSWDMJYIDBTMV-UHFFFAOYSA-N

Cite this record

CBID:295286 http://www.chembase.cn/molecule-295286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
IUPAC Traditional name
6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
Synonyms
(+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside
Methyl 4,6-O-benzylidene-alpha-D-glucopyranoside
甲基4,6-O-苯亚甲基-α-D-吡喃葡萄糖苷
CAS Number
3162-96-7
EC Number
221-615-2
MDL Number
MFCD00006819
Beilstein Number
1291458
PubChem SID
180680817
PubChem CID
102946

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 102946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.276533  H Acceptors
H Donor LogD (pH = 5.5) 0.87566644 
LogD (pH = 7.4) 0.8756608  Log P 0.87566656 
Molar Refractivity 67.5582 cm3 Polarizability 27.693336 Å3
Polar Surface Area 77.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-166°C expand Show data source
Optical Rotation
+110 (c=2 in chloroform) expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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