(3R,3aR,6R,6aS)-3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
PubChem CID: 76328066
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| Compound Synonyms | CHEMBL3088132 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,6R,6aS)-3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | True |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFZNKMAEHVZMHR-XLUQRUARSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3R,3aR,6R,6aS)-3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0673778 |
| Inchi | InChI=1S/C18H16O7/c19-11-3-1-8(5-13(11)21)16-10-7-24-17(15(10)18(23)25-16)9-2-4-12(20)14(22)6-9/h1-6,10,15-17,19-22H,7H2/t10-,15-,16+,17+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H](O1)C3=CC(=C(C=C3)O)O)C(=O)O[C@H]2C4=CC(=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients