(4aS,11aS,11bS)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 10968604
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,11aS,11bS)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXEVPUOHSXARBR-JJWZBERDSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (4aS,11aS,11bS)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7141404 |
| Inchi | InChI=1S/C20H28O2/c1-12-14-10-13-6-7-17-19(2,3)8-5-9-20(17,4)15(13)11-16(14)22-18(12)21/h10,15-17H,5-9,11H2,1-4H3/t15-,16?,17-,20+/m0/s1 |
| Smiles | CC1=C2C=C3CC[C@@H]4[C@@]([C@H]3CC2OC1=O)(CCCC4(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Jolkinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients