1-(3,7-Dihydroxy-2,8-dimethyl-9,10-dihydro-4-phenanthrenyl)ethanone
PubChem CID: 21728333
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| Compound Synonyms | 77305-81-8, DTXSID301338712, 1-(3,7-Dihydroxy-2,8-dimethyl-9,10-dihydro-4-phenanthrenyl)ethanone |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C18H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDADJLHRXRSXQU-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -0.987 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.534 |
| Compound Name | 1-(3,7-Dihydroxy-2,8-dimethyl-9,10-dihydro-4-phenanthrenyl)ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 282.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.530358942857142 |
| Inchi | InChI=1S/C18H18O3/c1-9-8-12-4-5-13-10(2)15(20)7-6-14(13)17(12)16(11(3)19)18(9)21/h6-8,20-21H,4-5H2,1-3H3 |
| Smiles | CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Staminea (Plant) Rel Props:Source_db:cmaup_ingredients