1-(1,3-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-4-yl)-2-methylpropan-1-one
PubChem CID: 44559532
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| Compound Synonyms | CHEMBL470258 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,3-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-4-yl)-2-methylpropan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXBJAQRFHBPTNC-UHFFFAOYSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1-(1,3-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-4-yl)-2-methylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.242728 |
| Inchi | InChI=1S/C20H28O4/c1-11(2)17(23)16-14(22)10-13(21)12-9-15-19(3,4)7-6-8-20(15,5)24-18(12)16/h10-11,15,21-22H,6-9H2,1-5H3 |
| Smiles | CC(C)C(=O)C1=C(C=C(C2=C1OC3(CCCC(C3C2)(C)C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Jovis (Plant) Rel Props:Source_db:cmaup_ingredients