Q27108062
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| Name | Precocene i |
| Wikidata | Q27108062 |
| Mol. formula | C12H14O2 |
| CAS registry number | - |
| Mol. weight | 190.2388 |
Representations
| Temporary LOTUS id | LTS0128290 |
| Name | Precocene i |
| Canonical SMILES | COc1ccc2c(c1)OC(C)(C)C=C2 |
| 2D SMILES | COc1ccc2c(c1)OC(C)(C)C=C2 |
| IUPAC name | 7-methoxy-2,2-dimethyl-2H-chromene |
| InChI | InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 |
| InChIKey | CPTJXGLQLVPIGP-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | O1c2ccccc2C=CC1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Terpenoids | Meroterpenoids | Merohemiterpenoids |
Molecular Properties
| Total atom number | 28 |
| Heavy atom number | 14 |
| Bond count | 15 |
| Number of carbons | 12 |
| Minimal number of rings | 2 |
| Maximal number of rings | 3 |
Molecular Descriptors
| NP-likeness score | 1 |
| Alogp | 2.6 |
| Alogp2 | 6.77 |
| Apol | 32.0591 |
| Bpol | 19.1369 |
| EccentricConnectivityIndexDescriptor | 165 |
| FmfDescriptor | 0.7143 |
| Fsp3 | 0.3333 |
| FragmentComplexityDescriptor | 659.02 |
| PetitjeanNumber | 0.4286 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 288 |
| Xlogp | 2.778 |
| ZagrebIndex | 74 |
| TopoPSA | 18.46 |
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