[(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl 2-(4-methoxyphenyl)acetate
PubChem CID: 163003645
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl 2-(4-methoxyphenyl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C24H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGXKRNRXAGDTHR-RQGNXEPMSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.53 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.912 |
| Compound Name | [(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl 2-(4-methoxyphenyl)acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0455876 |
| Inchi | InChI=1S/C24H30O6/c1-14-18-10-11-24(2)19(25)9-6-16(21(24)22(18)30-23(14)27)13-29-20(26)12-15-4-7-17(28-3)8-5-15/h4-8,14,18-19,21-22,25H,9-13H2,1-3H3/t14-,18-,19+,21+,22-,24-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@@H](CC=C([C@@H]3[C@H]2OC1=O)COC(=O)CC4=CC=C(C=C4)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients