[(1R,2S,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-1,2-dihydroxy-6-methyl-2',8-dioxospiro[3,4,4a,6,7,8a-hexahydro-2H-naphthalene-5,3'-oxolane]-1-yl]methyl 4-hydroxybenzoate
PubChem CID: 132487986
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| Compound Synonyms | CHEMBL4217883 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-1,2-dihydroxy-6-methyl-2',8-dioxospiro[3,4,4a,6,7,8a-hexahydro-2H-naphthalene-5,3'-oxolane]-1-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLTJQIHKWVITMY-AKHPBUAMSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.93 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.354 |
| Compound Name | [(1R,2S,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-1,2-dihydroxy-6-methyl-2',8-dioxospiro[3,4,4a,6,7,8a-hexahydro-2H-naphthalene-5,3'-oxolane]-1-yl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6536776285714296 |
| Inchi | InChI=1S/C26H28O9/c1-14-10-19(28)22-18(25(14)11-20(35-24(25)31)16-8-9-33-12-16)6-7-21(29)26(22,32)13-34-23(30)15-2-4-17(27)5-3-15/h2-5,8-9,12,14,18,20-22,27,29,32H,6-7,10-11,13H2,1H3/t14-,18+,20+,21+,22+,25-,26-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@H]2[C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CC[C@@H]([C@@]2(COC(=O)C5=CC=C(C=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients