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1293922-41-4 molecular structure
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(4aR,6S,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-[(4-methylphenyl)sulfanyl]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine

ChemBase ID: 174171
Molecular Formular: C36H38O7S
Molecular Mass: 614.74772
Monoisotopic Mass: 614.23382456
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H](O[C@H]2[C@@H]1OC(OC2)c1ccccc1)Sc1ccc(cc1)C)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CO[C@@H]1[C@H](OCc2ccc(cc2)OC)[C@H](Sc2ccc(cc2)C)O[C@H]2[C@@H]1OC(OC2)c1ccccc1
InChI:
InChI=1S/C36H38O7S/c1-24-9-19-30(20-10-24)44-36-34(40-22-26-13-17-29(38-3)18-14-26)33(39-21-25-11-15-28(37-2)16-12-25)32-31(42-36)23-41-35(43-32)27-7-5-4-6-8-27/h4-20,31-36H,21-23H2,1-3H3/t31-,32+,33+,34-,35?,36+/m1/s1
InChIKey:
XDMDBBNGQIOPHS-ZFRXJSGXSA-N

Cite this record

CBID:174171 http://www.chembase.cn/molecule-174171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,6S,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-[(4-methylphenyl)sulfanyl]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
IUPAC Traditional name
(4aR,6S,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-[(4-methylphenyl)sulfanyl]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
Synonyms
4-Methylphenyl 2,3-Bis-O-[(4-methoxyphenyl)methyl]-4,6-O-(phenylmethylene)-1-thio-β-D-galactopyranoside
4-Methylphenyl 4,6-O-Benzylidene-2,3-di-O-(4-methoxybenzyl)-β-D-thiogalactopyranoside
CAS Number
1293922-41-4
PubChem SID
164230081
PubChem CID
71750545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M325887 external link Add to cart
PubChem 71750545 external link
Data Source Data ID Price
TRC
M325887 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.8978195  LogD (pH = 7.4) 7.8978195 
Log P 7.8978195  Molar Refractivity 170.2988 cm3
Polarizability 67.51827 Å3 Polar Surface Area 64.61 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMF expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
127-129°C 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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