(4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID: 102317490
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| Topological Polar Surface Area | 30.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZGGEDPKFAGFRM-FCDRMGDPSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.756 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.068 |
| Compound Name | (4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| 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 | -4.7662222181818175 |
| Inchi | InChI=1S/C20H28O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10-11,13-14,18H,5-6,8-9,12H2,1-4H3/t14-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)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