(4E,6R,11S)-6-hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one
PubChem CID: 637449
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4E,6R,11S)-6-hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWAJDLYSFBHBSW-QNHDLBPPSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.528 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.229 |
| Compound Name | (4E,6R,11S)-6-hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9403722 |
| Inchi | InChI=1S/C19H28O2/c1-13-8-9-15-6-5-7-17(19(15,3)4)18(21)12-14(2)11-16(20)10-13/h7,11,15-16,20H,1,5-6,8-10,12H2,2-4H3/b14-11+/t15-,16+/m0/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)CC[C@@H]2CCC=C(C2(C)C)C(=O)C1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients