Otobain
PubChem CID: 442928
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| Compound Synonyms | Otobain, Otobain [MI], 3738-01-0, UNII-1TL45YF84D, NSC-119120, NSC-407222, 1TL45YF84D, Naphtho(1,2-d)-1,3-dioxole, 9-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-7,8-dimethyl-, (7S,8R,9R)-, CHEBI:7803, (7S,8R,9R)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole, Q27107589 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (7S,8R,9R)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTUIKPYRGODLDO-VNBZBWLYSA-N |
| Fcsp3 | 0.4 |
| Logs | -6.752 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.63 |
| Compound Name | Otobain |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2295312 |
| Inchi | InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Otoba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Ostruthium (Plant) Rel Props:Source_db:cmaup_ingredients