(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
PubChem CID: 186149
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| Compound Synonyms | Cannabicitran, 31508-71-1, (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, UNII-2I99OU7Q1I, DTXSID10953497 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCC4CC(C1)C2C3C4 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCCCcccO[C@]C)CC[C@@H][C@@H]c8cc%12)OC6C)C)))))C6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CC2OCC3CCC4CC3C2C(C1)O4 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac 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 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O2 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)OC1CCC(CO2)C3C1 |
| Inchi Key | IXJXRDCCQRZSDV-GCKMJXCFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cannabicitran |
| Esol Class | Moderately soluble |
| Functional Groups | cOC |
| Compound 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 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O2/c1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17/h11-12,15-16H,5-10,13H2,1-4H3/t15-,16+,21+/m0/s1 |
| Smiles | CCCCCC1=CC2=C3[C@H]4C[C@@](CC[C@H]4C(O2)(C)C)(OC3=C1)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15688956