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7-[6-(3-hydroxyoct-1-en-1-yl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
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ChemBase ID:
104055
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Molecular Formular:
C21H34O4
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Molecular Mass:
350.49226
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Monoisotopic Mass:
350.24570957
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SMILES and InChIs
SMILES:
CCCCCC(O)/C=C/C1C2CC(CO2)C1C/C=C/CCCC(=O)O
Canonical SMILES:
CCCCCC(/C=C/C1C2OCC(C1C/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)
InChIKey:
LQANGKSBLPMBTJ-UHFFFAOYSA-N
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Cite this record
CBID:104055 http://www.chembase.cn/molecule-104055.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[6-(3-hydroxyoct-1-en-1-yl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
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IUPAC Traditional name
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7-[6-(3-hydroxyoct-1-en-1-yl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
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Synonyms
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9,11-DIDEOXY-9α,11α-METHANO-EPOXY PROSTAGLANDIN F2α
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CAS 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
Acid pKa
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4.44069
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.988446
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LogD (pH = 7.4)
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1.2263048
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Log P
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4.082611
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Molar Refractivity
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101.812 cm3
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Polarizability
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39.287865 Å3
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Polar Surface Area
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66.76 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent