[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-methylbut-2-enyl] 2-methylbutanoate
PubChem CID: 5319536
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-methylbut-2-enyl] 2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | True |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTGDSJYAIZDVKJ-NBFOKTCDSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-methylbut-2-enyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.75998723076923 |
| Inchi | InChI=1S/C20H22O6/c1-5-11(4)20(25)26-16(8-10(2)3)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h6-9,11,16,21-22H,5H2,1-4H3/t11?,16-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H](C=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients