8-(Hydroxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
PubChem CID: 131851706
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(hydroxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXFFJXRREUVQOP-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.549 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.073 |
| Compound Name | 8-(Hydroxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0500776105263157 |
| Inchi | InChI=1S/C15H12O4/c1-7-6-19-15-8(2)13(17)14(18)11-9(5-16)3-4-10(7)12(11)15/h3-4,6,16H,5H2,1-2H3 |
| Smiles | CC1=COC2=C(C(=O)C(=O)C3=C(C=CC1=C32)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients