(1R,2S,4R,5R,5'S,6S,9R,12S)-5'-(furan-3-yl)-2,9-dihydroxy-12-(hydroxymethyl)-4-methylspiro[10-oxatricyclo[7.2.1.01,6]dodecane-5,3'-oxolane]-2'-one
PubChem CID: 132487984
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| Compound Synonyms | CHEMBL4206584 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4R,5R,5'S,6S,9R,12S)-5'-(furan-3-yl)-2,9-dihydroxy-12-(hydroxymethyl)-4-methylspiro[10-oxatricyclo[7.2.1.01,6]dodecane-5,3'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVXQKDZPHUEPRT-MZPAYMKYSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.513 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.085 |
| Compound Name | (1R,2S,4R,5R,5'S,6S,9R,12S)-5'-(furan-3-yl)-2,9-dihydroxy-12-(hydroxymethyl)-4-methylspiro[10-oxatricyclo[7.2.1.01,6]dodecane-5,3'-oxolane]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.726747237037037 |
| Inchi | InChI=1S/C20H26O7/c1-11-6-16(22)19-10-26-20(24,15(19)8-21)4-2-14(19)18(11)7-13(27-17(18)23)12-3-5-25-9-12/h3,5,9,11,13-16,21-22,24H,2,4,6-8,10H2,1H3/t11-,13+,14-,15-,16+,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]23CO[C@@]([C@@H]2CO)(CC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)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