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137945-48-3 molecular structure
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(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

ChemBase ID: 125661
Molecular Formular: C25H36O4
Molecular Mass: 400.55094
Monoisotopic Mass: 400.26135963
SMILES and InChIs

SMILES:
CC(C)(CCCCCC)c1cc2OC(C)(C)[C@@H]3C=CC(C[C@H]3c2c(O)c1)C(=O)O
Canonical SMILES:
CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(C=C1)C(=O)O)(C)C)(C)C
InChI:
InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10-11,14-16,18-19,26H,6-9,12-13H2,1-5H3,(H,27,28)/t16?,18-,19-/m1/s1
InChIKey:
QHGPTMABBHVVQU-VOBHOPKGSA-N

Cite this record

CBID:125661 http://www.chembase.cn/molecule-125661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,9H,10H,10aH-benzo[c]isochromene-9-carboxylic acid
IUPAC Traditional name
ajulemic acid
Synonyms
Ajulemic acid
CAS Number
137945-48-3
PubChem SID
162220011
PubChem CID
3083542
60207117
CHEMBL
456341
Chemspider ID
21106251
Wikipedia Title
Ajulemic_acid

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8586142  H Acceptors
H Donor LogD (pH = 5.5) 4.754073 
LogD (pH = 7.4) 3.1602097  Log P 6.399744 
Molar Refractivity 116.9171 cm3 Polarizability 45.326874 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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