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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
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ChemBase ID:
174171
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Molecular Formular:
C36H38O7S
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Molecular Mass:
614.74772
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Monoisotopic Mass:
614.23382456
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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
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Cite this record
CBID:174171 http://www.chembase.cn/molecule-174171.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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4-Methylphenyl 2,3-Bis-O-[(4-methoxyphenyl)methyl]-4,6-O-(phenylmethylene)-1-thio-β-D-galactopyranoside
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4-Methylphenyl 4,6-O-Benzylidene-2,3-di-O-(4-methoxybenzyl)-β-D-thiogalactopyranoside
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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7.8978195
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LogD (pH = 7.4)
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7.8978195
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Log P
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7.8978195
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Molar Refractivity
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170.2988 cm3
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Polarizability
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67.51827 Å3
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Polar Surface Area
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64.61 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent