Methyl 5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylate
PubChem CID: 73352087
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2398517 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZCKKJWGPFWAES-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.721 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.789 |
| Compound Name | Methyl 5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9328120363636363 |
| Inchi | InChI=1S/C16H14O6/c1-16(2)5-4-8-11(22-16)6-9(17)13-10(18)7-12(15(19)20-3)21-14(8)13/h4-7,17H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C(=O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harrisonia Abyssinica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Harrisonia Bennettii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Parmelia Perforata (Plant) Rel Props:Reference: