(1R,4R,13S)-1,5,5-Trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
Basic information
- CAS
31508-71-1- Standard SMILES
CCCCCc1cc2c3c(c1)O[C@]1(C)CC[C@H]([C@@H]3C1)C(C)(C)O2- InChIKey
IXJXRDCCQRZSDV-GCKMJXCFSA-N- Molecular formula
- C21H30O2
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.2245802
Overview
cannabicitran has been reported in Cannabis sativa with data available.
Names & identifiers
- Preferred name
- (1R,4R,13S)-1,5,5-Trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
- IUPAC
- (1R,4R,13S)-1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
- English name
- Cannabicitran
- Molecular formula
- C21H30O2
- Molecular weight
- 314.46
Names & synonyms
(1R,4R,13S)-1,5,5-Trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trieneSCHEMBL29357092SCHEMBL30225084DTXSID10953497(6aR,9R,10aS)-6,6,9-Trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-1,9-epoxydibenzo[b,d]pyranCannabicitranCannabicitran (CRM)Cannabicitran (CBTC)Cannabicitran (CBT) solutionCannabicitran (Alt. Batch CRM)Cannabicitran (CBT) 100 μg/mL in AcetonitrileCannabicitran (CBT) 1000 μg/mL in Acetonitrile
Show more names
1,9-Epoxy-6H-dibenzo[b,d]pyran, 6a,7,8,9,10,10a-hexahydro-6,6,9-trimethyl-3-pentyl-, (6aα,9β,10aα)- (9CI)
Database identifiers
- CAS
31508-71-1
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 445
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 389.5 · 389.5±42.0 °C(Predicted)
- Density
- 1.041 · 1.041±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/ml · Methanol: 10 mg/ml
- Major Application
- food and beveragespharmaceutical
- FDA UNII
- 2 I99OU7Q1I · 2I99OU7Q1I
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 225 · H225-H301+H311+H331-H370
- Precautionary statements
- 210 · P210-P240-P241-P242-P243-P260-P264-P270-P271-P280-P301+P310-P321-P330-P303+P361+P353-P304+P340-P307+P311-P312-P361+P364-P370+P378-P403+P233-P403+P235-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS08
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H225-H301+H311+H331-H370
- Precautionary statements
- P210-P240-P241-P242-P243-P260-P264-P270-P271-P280-P301+P310-P321-P330-P303+P361+P353-P304+P340-P307+P311-P312-P361+P364-P370+P378-P403+P233-P403+P235-P405-P501
Chemistry & industry
Applications
DescriptionCannabicitran (CRM) (Item No. 21295) is a certified reference material categorized as a phytocannabinoid. Cannabicitran (1 and 10 mg/kg, i.v.) decreases intraocular pressure in rabbits. It is not present in tobacco smoke. This product is intended for research and forensic applications.
UsesCannabicitran is a cannabinoid. Cannabicitran can decrease intraocular pressure in rabbits[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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