(3R,4S,4aS,8S)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4,8-trimethyl-4a,5,6,7-tetrahydro-3H-naphthalen-2-one
PubChem CID: 162887269
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S,4aS,8S)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4,8-trimethyl-4a,5,6,7-tetrahydro-3H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVAHTEYJCYPOTO-YDGZCJQPSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.184 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.045 |
| Compound Name | (3R,4S,4aS,8S)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4,8-trimethyl-4a,5,6,7-tetrahydro-3H-naphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.09280376521739 |
| Inchi | InChI=1S/C20H28O3/c1-14-18(22)11-17-16(5-4-8-19(17,2)13-21)20(14,3)9-6-15-7-10-23-12-15/h7,10-12,14,16,21H,4-6,8-9,13H2,1-3H3/t14-,16+,19+,20+/m0/s1 |
| Smiles | C[C@H]1C(=O)C=C2[C@H]([C@]1(C)CCC3=COC=C3)CCC[C@]2(C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Rubripes (Plant) Rel Props:Source_db:cmaup_ingredients