(3S,3aR,6S,6aS)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
PubChem CID: 132521509
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| Compound Synonyms | CHEMBL3914673 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,6S,6aS)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C15H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFDGSWWTJYXOAY-XRBNPDNBSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.621 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.094 |
| Compound Name | (3S,3aR,6S,6aS)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 324.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4361104782608691 |
| Inchi | InChI=1S/C15H16O8/c16-9-4-3-8(6-10(9)17)2-1-5-14(20)13(19)23-12-11(18)7-22-15(12,14)21/h1-4,6,11-12,16-18,20-21H,5,7H2/b2-1+/t11-,12+,14+,15-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]2[C@](O1)([C@](C(=O)O2)(C/C=C/C3=CC(=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients