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222629-77-8 molecular structure
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(5S)-3-methoxy-2-methyl-5-octyl-1,4,5,6,7,8-hexahydroquinoline-4,8-dione

ChemBase ID: 305162
Molecular Formular: C19H29NO3
Molecular Mass: 319.43846
Monoisotopic Mass: 319.21474379
SMILES and InChIs

SMILES:
C1CC(=O)c2c([C@H]1CCCCCCCC)c(=O)c(c([nH]2)C)OC
Canonical SMILES:
CCCCCCCC[C@H]1CCC(=O)c2c1c(=O)c(c([nH]2)C)OC
InChI:
InChI=1S/C19H29NO3/c1-4-5-6-7-8-9-10-14-11-12-15(21)17-16(14)18(22)19(23-3)13(2)20-17/h14H,4-12H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKey:
SJWGGIJOUKBIPF-AWEZNQCLSA-N

Cite this record

CBID:305162 http://www.chembase.cn/molecule-305162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-3-methoxy-2-methyl-5-octyl-1,4,5,6,7,8-hexahydroquinoline-4,8-dione
IUPAC Traditional name
(5S)-3-methoxy-2-methyl-5-octyl-1,5,6,7-tetrahydroquinoline-4,8-dione
Synonyms
Antidesmone
CAS Number
222629-77-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01582
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.665297  H Acceptors
H Donor LogD (pH = 5.5) 4.3304396 
LogD (pH = 7.4) 4.3304396  Log P 4.3304396 
Molar Refractivity 94.9479 cm3 Polarizability 35.755306 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Purity
95.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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