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64032-49-1 molecular structure
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1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one

ChemBase ID: 305551
Molecular Formular: C20H24O9
Molecular Mass: 408.39916
Monoisotopic Mass: 408.14203235
SMILES and InChIs

SMILES:
c1c(cc2c(c1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c(c(c(c2)C)C(=O)C)O)OC
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(O)c(c(c3)C)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1
InChIKey:
GHKWPHRULCFTBB-CZNQJBLBSA-N

Cite this record

CBID:305551 http://www.chembase.cn/molecule-305551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one
IUPAC Traditional name
1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone
Synonyms
Torachrysone 8-O-glucoside
CAS Number
64032-49-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02085
Data Source Data ID Price
BioBioPha
BBP02085 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.597923  H Acceptors
H Donor LogD (pH = 5.5) 0.6505777 
LogD (pH = 7.4) 0.6244421  Log P 0.65092146 
Molar Refractivity 100.5216 cm3 Polarizability 40.71266 Å3
Polar Surface Area 145.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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