8,9-Dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,6-diol
PubChem CID: 641747
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| Compound Synonyms | 8,9-dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,6-diol, 5,6-Dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin, 8,9-Dimethoxy-7-methyl-10,11-dihydro-dibenzo[b,f]oxepine-1,6-diol, dibenz[b,f]oxepin-1,6-diol, 10,11-dihydro-8,9-dimethoxy-7-methyl-, InChI=1/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCCC3CCC2C1 |
| Deep Smiles | COccCCccOc7ccc%11OC)))C))O))))cccc6O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzoxepines |
| Scaffold Graph Node Level | C1CCC2OC3CCCCC3CCC2C1 |
| Classyfire Subclass | Dibenzoxepines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,7-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1ccccc1O2 |
| Inchi Key | PVDUOXDXTUMWSM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC, cOc |
| Compound Name | 8,9-Dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,6-diol |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| 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 |
| Inchi | InChI=1S/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H3 |
| Smiles | CC1=C(C2=C(CCC3=C(C=CC=C3O2)O)C(=C1OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Bauhinia Variegata (Plant) Rel Props:Reference:ISBN:9788171360536