2-Methylprop-1-enyl 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-5-methylhex-4-enoate
PubChem CID: 5320198
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylprop-1-enyl 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-5-methylhex-4-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ONHFNYWEQMOYLU-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.207 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.864 |
| Compound Name | 2-Methylprop-1-enyl 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-5-methylhex-4-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.042330644444446 |
| Inchi | InChI=1S/C21H22O6/c1-11(2)5-6-13(21(26)27-10-12(3)4)14-9-17(24)18-15(22)7-8-16(23)19(18)20(14)25/h5,7-10,13,22-23H,6H2,1-4H3 |
| Smiles | CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C(=O)OC=C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients