(4aS,6aR,7S,10aR,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 42603809
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aS,6aR,7S,10aR,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLNFTPHEFDFICX-NTSZXJHNSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.654 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.977 |
| Compound Name | (4aS,6aR,7S,10aR,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9233272 |
| Inchi | InChI=1S/C20H30O4/c1-17(2)8-5-9-18(3)13-11-20(23)15(10-16(21)24-20)19(4,22)12(13)6-7-14(17)18/h10,12-14,22-23H,5-9,11H2,1-4H3/t12-,13+,14+,18-,19+,20-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@H]2C[C@@]4(C(=CC(=O)O4)[C@@]3(C)O)O)(C)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