(3R)-Claussequinone
PubChem CID: 332771
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| Compound Synonyms | (3R)-Claussequinone, NSC331934, 3R-Claussequinone, SCHEMBL571132, CHEMBL446542, DTXSID001345972, NSC-331934, (R)-2-(7-Hydroxychroman-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDAKXMIQFUHWQC-JTQLQIEISA-N |
| Fcsp3 | 0.25 |
| Logs | -3.105 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.188 |
| Compound Name | (3R)-Claussequinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7149831714285715 |
| Inchi | InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3/t10-/m0/s1 |
| Smiles | COC1=CC(=O)C(=CC1=O)[C@H]2CC3=C(C=C(C=C3)O)OC2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all