(1S,2S,5S,6S,7S,8R,10R,13R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,5,7,10,13-pentol
PubChem CID: 101151011
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S,6S,7S,8R,10R,13R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,5,7,10,13-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C15H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRXDYDUQABKXJW-GSFVOJMSSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.236 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.095 |
| Compound Name | (1S,2S,5S,6S,7S,8R,10R,13R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecane-2,5,7,10,13-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5665699999999998 |
| Inchi | InChI=1S/C15H24O7/c1-10-7-21-15(20)6-13(8(16)9(22-15)12(10,3)18)11(2,17)4-5-14(10,13)19/h8-9,16-20H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,13+,14+,15-/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@]13C[C@]4(OC[C@@]2([C@@]([C@@H]([C@H]3O)O4)(C)O)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients