Aptosimon
PubChem CID: 15726240
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| Compound Synonyms | Aptosimone, Aptosimon, (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one, (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one, 61254-17-9 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C20H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UIPQDOWYNRWNGN-MDVLYUJXSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Aptosimon |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8515030888888897 |
| Inchi | InChI=1S/C20H16O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-19H,7-9H2/t12-,17-,18+,19+/m0/s1 |
| Smiles | C1[C@H]2[C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@@H]2C5=CC6=C(C=C5)OCO6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients