Home > Compound List > Compound details
39690-06-7 molecular structure
click picture or here to close

1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

ChemBase ID: 105249
Molecular Formular: C21H28O4
Molecular Mass: 344.44462
Monoisotopic Mass: 344.19875938
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

Cite this record

CBID:105249 http://www.chembase.cn/molecule-105249.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid
IUPAC Traditional name
1-hydroxy-6,6-dimethyl-3-pentyl-6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid
Synonyms
11-nor-8-Tetrahydrocannabinol-9-carboxylic acid
TETRAHYDROCANNABINOL-7-OIC ACID
CAS Number
39690-06-7
PubChem SID
162093333
PubChem CID
1411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159199 external link Add to cart Please log in.
Data Source Data ID
PubChem 1411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2535286  H Acceptors
H Donor LogD (pH = 5.5) 3.867675 
LogD (pH = 7.4) 2.1385074  Log P 5.1358495 
Molar Refractivity 98.4507 cm3 Polarizability 37.888184 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159199 external link
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 IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle 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).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle