2-(11,12-Dihydroxy-6-methoxycarbonyl-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetic acid
PubChem CID: 156011379
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| Compound Synonyms | CHEMBL4637716 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(11,12-dihydroxy-6-methoxycarbonyl-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C15H10O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOWYSJAPXVETFL-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.945 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.699 |
| Compound Name | 2-(11,12-Dihydroxy-6-methoxycarbonyl-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.027 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 350.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7977570000000003 |
| Inchi | InChI=1S/C15H10O10/c1-23-15(22)12-9-5(3-7(17)18)14(21)24-11-8(9)4(13(20)25-12)2-6(16)10(11)19/h2,12,16,19H,3H2,1H3,(H,17,18) |
| Smiles | COC(=O)C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients