(4-Hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl) acetate
PubChem CID: 25141336
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CCC1CCCCC12 |
| Deep Smiles | COcccO)ccc6)CCC5CCCCC6))OC=O)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | C1CCC2(CC1)CCC1CCCCC12 |
| Classyfire Subclass | Indan-1-spirocyclohexanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl) acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC21CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNFMEFPMUGWNCI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.896 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.259 |
| Synonyms | acetylcannabispiral, acetylcannabispirol |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cO, cOC |
| Compound Name | (4-Hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl) acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.751554371428572 |
| Inchi | InChI=1S/C17H22O4/c1-11(18)21-13-4-7-17(8-5-13)6-3-12-9-14(20-2)10-15(19)16(12)17/h9-10,13,19H,3-8H2,1-2H3 |
| Smiles | CC(=O)OC1CCC2(CC1)CCC3=C2C(=CC(=C3)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all