methyl (4R,4aS,11bS)-4-hydroxy-7,11b-dimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 162945176
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4R,4aS,11bS)-4-hydroxy-7,11b-dimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OUXSWZRXEDQYNX-DFQSSKMNSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.325 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.551 |
| Compound Name | methyl (4R,4aS,11bS)-4-hydroxy-7,11b-dimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5794296 |
| Inchi | InChI=1S/C20H24O4/c1-12-13-5-6-17-19(2,8-4-9-20(17,22)18(21)23-3)15(13)11-16-14(12)7-10-24-16/h7,10-11,17,22H,4-6,8-9H2,1-3H3/t17-,19+,20+/m0/s1 |
| Smiles | CC1=C2CC[C@H]3[C@@](C2=CC4=C1C=CO4)(CCC[C@@]3(C(=O)OC)O)C |
| 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