(1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl) (E)-2-methylbut-2-enoate
PubChem CID: 6376473
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| Compound Synonyms | 20071-51-6, NSC114569, NSC-114569 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl) (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QUSNLLJZMPVTTC-VMPITWQZSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.637 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.611 |
| Compound Name | (1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl) (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0497048000000007 |
| Inchi | InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC2(CO2)C3C(C4C(C3(C5C1C(=C)C(=O)O5)O)(O4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients