(R,2S,3R,6S,9S,10S)-bromo-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one
PubChem CID: 162996592
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (R,2S,3R,6S,9S,10S)-bromo-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C15H21BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZRLMXNBJHJEMX-FYPHCDFOSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (R,2S,3R,6S,9S,10S)-bromo-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.078 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 296.078 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 297.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4233632 |
| Inchi | InChI=1S/C15H21BrO/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12H,1,5-7H2,2-4H3/t9-,10-,11+,12-,14+,15+/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)[C@H]([C@@]23[C@]1(C[C@@H](C2=C)CC3)C)C)Br |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Rotundata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients