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7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
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ChemBase ID:
153688
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Molecular Formular:
C20H32O6
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Molecular Mass:
368.46448
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Monoisotopic Mass:
368.21988874
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SMILES and InChIs
SMILES:
CCCCC[C@@H](C=C[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)OO2)OO
Canonical SMILES:
CCCCC[C@@H](C=C[C@H]1[C@@H]2OO[C@H]([C@@H]1C/C=C/CCCC(=O)O)C2)OO
InChI:
InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/t15-,16+,17+,18-,19+/m0/s1
InChIKey:
SGUKUZOVHSFKPH-BRIYLRKRSA-N
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Cite this record
CBID:153688 http://www.chembase.cn/molecule-153688.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
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IUPAC Traditional name
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7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
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Synonyms
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Molar Refractivity
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99.3921 cm3
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Polarizability
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38.86798 Å3
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Polar Surface Area
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85.22 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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true
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Acid pKa
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4.3552938
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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3.2332852
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LogD (pH = 7.4)
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1.4841852
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Log P
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4.406263
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
P7742
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Biochem/physiol Actions Aryl hydrocarbon receptor (AhR) ligand and activator of the AhR signal transduction pathway. Also shown to activate nitric oxide synthase (NOS) in rat brain synaptosomal membrane fractions. |
PATENTS
PATENTS
PubChem Patent
Google Patent