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263368-91-8 molecular structure
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(3R,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 305737
Molecular Formular: C13H14O5
Molecular Mass: 250.24726
Monoisotopic Mass: 250.08412355
SMILES and InChIs

SMILES:
c1c(cc2c(c1O)C(=O)C[C@]([C@@H]2C(=O)C)(O)C)O
Canonical SMILES:
Oc1cc(O)c2c(c1)[C@@H](C(=O)C)[C@](CC2=O)(C)O
InChI:
InChI=1S/C13H14O5/c1-6(14)12-8-3-7(15)4-9(16)11(8)10(17)5-13(12,2)18/h3-4,12,15-16,18H,5H2,1-2H3/t12-,13-/m1/s1
InChIKey:
QDNOAZOXGLUUEB-CHWSQXEVSA-N

Cite this record

CBID:305737 http://www.chembase.cn/molecule-305737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
(3R,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
Synonyms
4-(trans)-Acetyl-3,6,8-trihydroxy-3- methyldihydronaphthalenone
CAS Number
263368-91-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02324
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7315655  H Acceptors
H Donor LogD (pH = 5.5) 1.0795141 
LogD (pH = 7.4) 0.9158563  Log P 1.0820371 
Molar Refractivity 64.0792 cm3 Polarizability 24.51128 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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