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56985-40-1 molecular structure
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7-[(1R,4S,5S,6R)-6-[(3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

ChemBase ID: 130071
Molecular Formular: C21H34O4
Molecular Mass: 350.49226
Monoisotopic Mass: 350.24570957
SMILES and InChIs

SMILES:
CCCCC[C@H](O)C=C[C@H]1[C@@H]2OC[C@@H](C2)[C@@H]1C/C=C/CCCC(=O)O
Canonical SMILES:
CCCCC[C@@H](C=C[C@H]1[C@@H]2OC[C@H]([C@@H]1C/C=C/CCCC(=O)O)C2)O
InChI:
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16-,17+,18+,19-,20-/m1/s1
InChIKey:
LQANGKSBLPMBTJ-LCWAXJCOSA-N

Cite this record

CBID:130071 http://www.chembase.cn/molecule-130071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(1R,4S,5S,6R)-6-[(3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
IUPAC Traditional name
7-[(1R,4S,5S,6R)-6-[(3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
Synonyms
U46619
CAS Number
56985-40-1
PubChem SID
162224356
PubChem CID
5311493
71308290
CHEMBL
357834
IUPHAR ligand ID
1888
Wikipedia Title
U46619

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.44069  H Acceptors
H Donor LogD (pH = 5.5) 2.988446 
LogD (pH = 7.4) 1.2263048  Log P 4.082611 
Molar Refractivity 101.812 cm3 Polarizability 39.287865 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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