(1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
PubChem CID: 102194917
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFNZKLIYPYMPMH-PJSUUKDQSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.462 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.39 |
| Compound Name | (1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.401527999999999 |
| Inchi | InChI=1S/C20H28O4/c1-18(2)6-5-7-20-10-24-13(9-14(18)20)11-8-12(19(3,4)23)16(21)17(22)15(11)20/h8,13-14,21-23H,5-7,9-10H2,1-4H3/t13-,14-,20+/m0/s1 |
| Smiles | CC1(CCC[C@@]23[C@H]1C[C@@H](C4=CC(=C(C(=C42)O)O)C(C)(C)O)OC3)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients