(4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol
PubChem CID: 162998249
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CONIHLPSZDQHQB-BARDWOONSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.695 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.462 |
| Compound Name | (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5623002 |
| Inchi | InChI=1S/C15H26O2/c1-11-5-6-12-13(9-11)14(2,10-16)7-4-8-15(12,3)17/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13+,14-,15+/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC1)[C@@](CCC[C@]2(C)CO)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anchusa Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients