(2S,4aS,10aR)-2,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 10859674
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aS,10aR)-2,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UIUCLSWUIMIFGM-SUNYJGFJSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.028 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.91 |
| Compound Name | (2S,4aS,10aR)-2,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.061711381818182 |
| Inchi | InChI=1S/C18H24O4/c1-17(2)13-9-11(19)15-10(5-6-12(22-4)16(15)21)18(13,3)8-7-14(17)20/h5-6,13-14,20-21H,7-9H2,1-4H3/t13-,14-,18+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC(=O)C3=C2C=CC(=C3O)OC)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients