[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID: 162994762
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C22H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYGSQPMBVQQYCF-FPDCUTENSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.902 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.422 |
| Compound Name | [(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.1957666 |
| Inchi | InChI=1S/C22H38O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h11,18-19,24H,7-10,12-15H2,1-6H3/b16-11+/t18-,19-,21+,22+/m1/s1 |
| Smiles | C/C(=C\COC(=O)C)/CC[C@@H]1[C@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients