Epoxymollugin
PubChem CID: 24814354
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| Compound Synonyms | Epoxymollugin, methyl 8-hydroxy-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-9-carboxylate, methyl 8-hydroxy-14,14-dimethyl-12,15-dioxatetracyclo(8.5.0.02,7.011,13)pentadeca-1(10),2,4,6,8-pentaene-9-carboxylate |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 8-hydroxy-14,14-dimethyl-12,15-dioxatetracyclo[8.5.0.02,7.011,13]pentadeca-1(10),2,4,6,8-pentaene-9-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPJABIWTUZMHHA-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.536 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.134 |
| Compound Name | Epoxymollugin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8655856363636367 |
| Inchi | InChI=1S/C17H16O5/c1-17(2)15-14(21-15)11-10(16(19)20-3)12(18)8-6-4-5-7-9(8)13(11)22-17/h4-7,14-15,18H,1-3H3 |
| Smiles | CC1(C2C(O2)C3=C(O1)C4=CC=CC=C4C(=C3C(=O)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients