(3R)-3-hydroxy-5,13-dimethoxy-2,6-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,8(16),9,11,13-hexaen-7-one
PubChem CID: 163060271
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| Topological Polar Surface Area | 74.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-hydroxy-5,13-dimethoxy-2,6-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,8(16),9,11,13-hexaen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WADODAMIIIIYNZ-OAHLLOKOSA-N |
| Fcsp3 | 0.1875 |
| Logs | -4.507 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.494 |
| Compound Name | (3R)-3-hydroxy-5,13-dimethoxy-2,6-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,8(16),9,11,13-hexaen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9036582909090907 |
| Inchi | InChI=1S/C16H12O6/c1-19-8-5-7-3-4-9-12-11(7)10(6-8)21-15(18)13(12)16(20-2)22-14(9)17/h3-6,15,18H,1-2H3/t15-/m1/s1 |
| Smiles | COC1=CC2=C3C(=C1)C=CC4=C3C(=C(OC4=O)OC)[C@@H](O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Campestre (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients