[(1S,4aR,5S,11bS)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 163010668
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| Topological Polar Surface Area | 79.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,4aR,5S,11bS)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJHFGWBKMCKISA-BLKABHOGSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.697 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.204 |
| Compound Name | [(1S,4aR,5S,11bS)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4941248666666676 |
| Inchi | InChI=1S/C22H28O5/c1-12-14-7-9-26-17(14)11-16-15(12)10-18(24)22(25)20(3,4)8-6-19(21(16,22)5)27-13(2)23/h7,9,11,18-19,24-25H,6,8,10H2,1-5H3/t18-,19-,21-,22+/m0/s1 |
| Smiles | CC1=C2C[C@@H]([C@@]3([C@@](C2=CC4=C1C=CO4)([C@H](CCC3(C)C)OC(=O)C)C)O)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