Otobanone
PubChem CID: 3084590
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| Compound Synonyms | Otobanone, 1-Oxo-otobain, 34426-79-4, (7S,8R,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one, DTXSID50188004, Naphtho(1,2-d)-1,3-dioxol-6(7H)-one, 9-(1,3-benzodioxol-5-yl)-8,9-dihydro-7,8-dimethyl-, (7R-(7alpha,8beta,9alpha))-, (7S,8R,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo(g)(1,3)benzodioxol-6-one, VZU5TKC74T, DTXCID40110495, CHEBI:191826, (7S,8R,9S)-9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho[1,2-d]-1,3-dioxol-6(7H)-one, 329365-50-6, 9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho[1,2-d]-1,3-dioxol-6(7H)-one, (7S,8R,9S)-, Naphtho[1,2-d]-1,3-dioxol-6(7H)-one, 9-(1,3-benzodioxol-5-yl)-8,9-dihydro-7,8-dimethyl-, (7S,8R,9S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3CCCC3C2)C2C1CCC1CCCC12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | C[C@@H]C=O)cccccc6[C@@H][C@H]%10C))cccccc6)OCO5))))))))))OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | OC1CCC(C2CCC3OCOC3C2)C2C1CCC1OCOC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (7S,8R,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O5 |
| Scaffold Graph Node Bond Level | O=C1CCC(c2ccc3c(c2)OCO3)c2c1ccc1c2OCO1 |
| Inchi Key | ZTOORMQTJNUZOQ-DINDLPBHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | otobanone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(C)=O |
| Compound Name | Otobanone |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11-,17-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)C2=C([C@@H]1C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/986313