(3R)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID: 162944229
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLMDNYBRDSKWMV-NWUDTAHTSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.665 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.392 |
| Compound Name | (3R)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.259538 |
| Inchi | InChI=1S/C20H34O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,14,16-17H,6,8-13H2,1-5H3,(H,21,22)/t14-,16+,17+,19-,20+/m1/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC[C@@H](C)CC(=O)O)CCC=C2C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients