(1S,2R,3S,4S,4aS,5'S,7R,8aR)-5'-(furan-3-yl)-1,2,7-trihydroxy-8a-(hydroxymethyl)-3-methyl-8-methylidenespiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one
PubChem CID: 100938048
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,3S,4S,4aS,5'S,7R,8aR)-5'-(furan-3-yl)-1,2,7-trihydroxy-8a-(hydroxymethyl)-3-methyl-8-methylidenespiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKOVUKLUFCRNMX-KHOXCJLASA-N |
| Fcsp3 | 0.65 |
| Logs | -5.148 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.79 |
| Compound Name | (1S,2R,3S,4S,4aS,5'S,7R,8aR)-5'-(furan-3-yl)-1,2,7-trihydroxy-8a-(hydroxymethyl)-3-methyl-8-methylidenespiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-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 | -2.355047237037037 |
| Inchi | InChI=1S/C20H26O7/c1-10-13(22)3-4-15-19(11(2)16(23)17(24)20(10,15)9-21)7-14(27-18(19)25)12-5-6-26-8-12/h5-6,8,11,13-17,21-24H,1,3-4,7,9H2,2H3/t11-,13-,14+,15-,16-,17-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CC[C@H](C2=C)O)CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Source_db:cmaup_ingredients