6-Vinyl-7-methoxy-2,2-dimethylchromene
PubChem CID: 188454
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| Compound Synonyms | 62458-61-1, 6-Vinyl-7-methoxy-2,2-dimethylchromene, 6-ethenyl-7-methoxy-2,2-dimethyl-2h-chromene, 7-Methoxy-2,2-dimethyl-6-vinyl-2H-chromene, Audroenececalinol, Anhydroencecalinol, SCHEMBL15477922, DTXSID10978024, RRUFTPKJXNXMAE-UHFFFAOYSA-N, Chromene, 6-ethenyl-7-methoxy, 2,2-dimethyl, 6-Ethenyl-7-methoxy-2,2-dimethyl-2H-1-benzopyran |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10C=C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethenyl-7-methoxy-2,2-dimethylchromene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O2 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRUFTPKJXNXMAE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.831 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.11 |
| Synonyms | 6-vinyl-7-methoxy-2,2-dimethylchromene |
| Esol Class | Soluble |
| Functional Groups | cC=C, cC=CC, cOC |
| Compound Name | 6-Vinyl-7-methoxy-2,2-dimethylchromene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.27 |
| 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 | -3.588135999999999 |
| Inchi | InChI=1S/C14H16O2/c1-5-10-8-11-6-7-14(2,3)16-13(11)9-12(10)15-4/h5-9H,1H2,2-4H3 |
| Smiles | CC1(C=CC2=CC(=C(C=C2O1)OC)C=C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080102 - 2. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080102 - 3. Outgoing r'ship
FOUND_INto/from Myroxylon Pereirae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all