4-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-2-methylidenebutanal
PubChem CID: 102078111
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-2-methylidenebutanal |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXWGUVZXPHHONT-OAOYMFHYSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.451 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.13 |
| Compound Name | 4-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-2-methylidenebutanal |
| Prediction Hob Swissadme | 1.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0417722 |
| Inchi | InChI=1S/C19H28O2/c1-13(12-20)6-8-18(4)14(2)7-9-19(5)15(3)10-16(21)11-17(18)19/h10,12,14,17H,1,6-9,11H2,2-5H3/t14-,17-,18+,19+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=C)C=O)CC(=O)C=C2C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients