rel-(3r,3'S,4r,4's)-3,3',4,4'-tetrahydro-6,6'-dimethoxy[3,3'-bi-2h-benzopyran]-4,4'-di-ol
PubChem CID: 15894287
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| Compound Synonyms | rel-(3r,3'S,4r,4's)-3,3',4,4'-tetrahydro-6,6'-dimethoxy[3,3'-bi-2h-benzopyran]-4,4'-di-ol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4S)-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANVSINVPZBSBDR-NFQUHZNNSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.141 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.706 |
| Compound Name | rel-(3r,3'S,4r,4's)-3,3',4,4'-tetrahydro-6,6'-dimethoxy[3,3'-bi-2h-benzopyran]-4,4'-di-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.377356461538462 |
| Inchi | InChI=1S/C20H22O6/c1-23-11-3-5-17-13(7-11)19(21)15(9-25-17)16-10-26-18-6-4-12(24-2)8-14(18)20(16)22/h3-8,15-16,19-22H,9-10H2,1-2H3/t15-,16+,19-,20+ |
| Smiles | COC1=CC2=C(C=C1)OC[C@@H]([C@@H]2O)[C@@H]3COC4=C([C@@H]3O)C=C(C=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients