7-[(5,7b-dimethyl-2,3,6,7-tetrahydro-1aH-naphtho[1,2-b]oxiren-4-yl)methoxy]-6,8-dimethoxychromen-2-one
PubChem CID: 14563784
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCC3CCCC4C3CCC3CC34)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc=O)oc6cc%10OCC=CC)CCC=C6CCCC6C)O3))))))))))))))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OCC3CCCC4C3CCC3OC34)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(5,7b-dimethyl-2,3,6,7-tetrahydro-1aH-naphtho[1,2-b]oxiren-4-yl)methoxy]-6,8-dimethoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(OCC3=CCCC4=C3CCC3OC43)cc2o1 |
| Inchi Key | SXDAZBMPWBQUHL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | epoxyfarnachrol |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C2=C(CC1)C1(C)OC1CC2, c=O, cOC, coc |
| Compound Name | 7-[(5,7b-dimethyl-2,3,6,7-tetrahydro-1aH-naphtho[1,2-b]oxiren-4-yl)methoxy]-6,8-dimethoxychromen-2-one |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H26O6/c1-13-5-8-17-15(7-9-19-24(17,2)30-19)16(13)12-28-22-18(26-3)11-14-6-10-20(25)29-21(14)23(22)27-4/h6,10-11,19H,5,7-9,12H2,1-4H3 |
| Smiles | CC1=C(C2=C(CC1)C3(C(O3)CC2)C)COC4=C(C=C5C=CC(=O)OC5=C4OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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