methyl (4S,4aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 10807249
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4S,4aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CALDUYGLNFEUDP-NJYVYQBISA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.035 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.187 |
| Compound Name | methyl (4S,4aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.045897 |
| Inchi | InChI=1S/C21H26O4/c1-13-14-6-10-21(23)19(2,8-5-9-20(21,3)18(22)24-4)16(14)12-17-15(13)7-11-25-17/h7,11-12,23H,5-6,8-10H2,1-4H3/t19-,20-,21+/m1/s1 |
| Smiles | CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)(CCC[C@]3(C)C(=O)OC)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients