Methyl 3,6-dihydroxy-4-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
PubChem CID: 5319446
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,6-dihydroxy-4-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUBJNPPCFQQXBA-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.285 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.649 |
| Compound Name | Methyl 3,6-dihydroxy-4-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6804157333333336 |
| Inchi | InChI=1S/C18H20O6/c1-18(2)16(20)15(22-3)12-11(17(21)23-4)13(19)9-7-5-6-8-10(9)14(12)24-18/h5-8,15-16,19-20H,1-4H3 |
| Smiles | CC1(C(C(C2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polygonum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients