[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate
PubChem CID: 155567696
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| Compound Synonyms | CHEMBL4589393 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C29H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCNZUIZIXIAEKJ-MIRJVGOZSA-N |
| Fcsp3 | 0.2413793103448276 |
| Logs | -4.972 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.971 |
| Compound Name | [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.394824000000001 |
| Inchi | InChI=1S/C29H26O7/c1-33-22-12-13-24-20(14-22)15-23-25(35-24)16-21(17-34-28(31)18-8-4-2-5-9-18)26(30)27(23)36-29(32)19-10-6-3-7-11-19/h2-14,16,23,25-27,30H,15,17H2,1H3/t23-,25-,26-,27-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)O[C@@H]3C=C([C@H]([C@@H]([C@@H]3C2)OC(=O)C4=CC=CC=C4)O)COC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients