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1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid
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ChemBase ID:
105249
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Molecular Formular:
C21H28O4
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Molecular Mass:
344.44462
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Monoisotopic Mass:
344.19875938
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SMILES and InChIs
SMILES:
CCCCCc1cc2c(C3CC(=CCC3C(C)(C)O2)C(=O)O)c(O)c1
Canonical SMILES:
CCCCCc1cc(O)c2c(c1)OC(C1C2CC(=CC1)C(=O)O)(C)C
InChI:
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)
InChIKey:
OGXXAQFMAFTSRU-UHFFFAOYSA-N
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Cite this record
CBID:105249 http://www.chembase.cn/molecule-105249.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid
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IUPAC Traditional name
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1-hydroxy-6,6-dimethyl-3-pentyl-6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid
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Synonyms
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11-nor-8-Tetrahydrocannabinol-9-carboxylic acid
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TETRAHYDROCANNABINOL-7-OIC ACID
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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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4.2535286
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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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3.867675
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LogD (pH = 7.4)
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2.1385074
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Log P
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5.1358495
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Molar Refractivity
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98.4507 cm3
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Polarizability
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37.888184 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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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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-20°C
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Show
data source
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MSDS Link
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Purity
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98%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
MP Biomedicals -
02159199
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Purity: 98% A tetrahydrocannabinol metabolite with bronchodilatory, anti-inflammatory and analgesic properties. Acts as a platelet activating factor antagonist and blocks leukocyte adhesion. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Burstein, S., et al., FASEB J. , 2 : 3024, (1988).
- • Burstein, S., et al., J. Pharmacol. Exp. Ther. , 251 : 531, (1989).
- • Burstein, S., et al., Biochem. Pharmacol. , 35 : 2553, (1986).
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PATENTS
PATENTS
PubChem Patent
Google Patent