(1S,4aS,5R,8aS)-5-[(E,2R)-2-hydroxy-5-methoxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 162862554
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aS,5R,8aS)-5-[(E,2R)-2-hydroxy-5-methoxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWSNEPMHCCCNTC-RPOPHHTNSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.567 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.404 |
| Compound Name | (1S,4aS,5R,8aS)-5-[(E,2R)-2-hydroxy-5-methoxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.029993800000001 |
| Inchi | InChI=1S/C21H34O4/c1-14-7-8-18-20(3,10-6-11-21(18,4)19(23)24)16(14)13-17(22)15(2)9-12-25-5/h9,16-18,22H,1,6-8,10-13H2,2-5H3,(H,23,24)/b15-9+/t16-,17-,18+,20+,21+/m1/s1 |
| Smiles | C/C(=C\COC)/[C@@H](C[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)C(=O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients