6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one
PubChem CID: 163048944
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIAYUCBRAFIKOE-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.899 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.888 |
| Compound Name | 6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8600200476190474 |
| Inchi | InChI=1S/C18H20O3/c1-10-7-13-12(8-16(20)17(10)21)11-5-4-6-18(2,3)14(11)9-15(13)19/h7-9,19H,4-6H2,1-3H3,(H,20,21) |
| Smiles | CC1=C(C(=O)C=C2C3=C(C=C(C2=C1)O)C(CCC3)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melodorum Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients