5,7-dihydroxy-2-[(1R,6S)-1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl]chromen-4-one
PubChem CID: 162818503
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5,7-dihydroxy-2-[(1R,6S)-1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C16H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCUVZXMNVYCAAJ-XJKSGUPXSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.712 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.858 |
| Compound Name | 5,7-dihydroxy-2-[(1R,6S)-1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6943813304347826 |
| Inchi | InChI=1S/C16H14O7/c1-22-13-6-8(17)2-3-16(13,21)14-7-11(20)15-10(19)4-9(18)5-12(15)23-14/h2-5,7,13,18-19,21H,6H2,1H3/t13-,16+/m0/s1 |
| Smiles | CO[C@H]1CC(=O)C=C[C@@]1(C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients