methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate
PubChem CID: 162909808
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYMOLJMMZNNOBO-UBHSHLNASA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.5 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.816 |
| Compound Name | methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1488026 |
| Inchi | InChI=1S/C15H20O2/c1-4-11-6-5-10(2)13-8-7-12(9-14(11)13)15(16)17-3/h4,9,11,13-14H,1-2,5-8H2,3H3/t11-,13-,14-/m0/s1 |
| Smiles | COC(=O)C1=C[C@H]2[C@H](CCC(=C)[C@@H]2CC1)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients