(4aR,7R,8S,8aS)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID: 102317491
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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 | (4aR,7R,8S,8aS)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFRQLQDPJHKXDQ-DPZWOIPNSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.373 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.14 |
| Compound Name | (4aR,7R,8S,8aS)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | -3.9101037652173916 |
| Inchi | InChI=1S/C20H28O3/c1-14-4-7-19(3)15(2)10-17(22)11-18(19)20(14,13-21)8-5-16-6-9-23-12-16/h6,9-10,12,14,18,21H,4-5,7-8,11,13H2,1-3H3/t14-,18+,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(CCC3=COC=C3)CO)CC(=O)C=C2C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Campestris (Plant) Rel Props:Source_db:cmaup_ingredients