(2S)-7-[(S)-[(2S,3S,3aR,6aR)-3-acetyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethoxy]-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 10346383
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-7-[(S)-[(2S,3S,3aR,6aR)-3-acetyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethoxy]-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C30H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBRQHXUVYDXHOP-FPZHPECOSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.422 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.547 |
| Compound Name | (2S)-7-[(S)-[(2S,3S,3aR,6aR)-3-acetyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethoxy]-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.321912315789476 |
| Inchi | InChI=1S/C30H26O8/c1-16(31)26-29-24(15-25(34)38-29)37-30(26)28(18-10-6-3-7-11-18)35-19-12-20(32)27-21(33)14-22(36-23(27)13-19)17-8-4-2-5-9-17/h2-13,22,24,26,28-30,32H,14-15H2,1H3/t22-,24+,26+,28-,29-,30-/m0/s1 |
| Smiles | CC(=O)[C@@H]1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](C3=CC=CC=C3)OC4=CC(=C5C(=O)C[C@H](OC5=C4)C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Cheliensis (Plant) Rel Props:Source_db:cmaup_ingredients