(1S,3S,8S,10R,11S,13R)-13-(furan-3-yl)-8-hydroxy-6,6,10-trimethyl-2,14-dioxatricyclo[9.4.0.01,3]pentadecane-7,15-dione
PubChem CID: 163093589
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3S,8S,10R,11S,13R)-13-(furan-3-yl)-8-hydroxy-6,6,10-trimethyl-2,14-dioxatricyclo[9.4.0.01,3]pentadecane-7,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPDOLIVBSRFDNT-OYGONXEOSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.664 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.426 |
| Compound Name | (1S,3S,8S,10R,11S,13R)-13-(furan-3-yl)-8-hydroxy-6,6,10-trimethyl-2,14-dioxatricyclo[9.4.0.01,3]pentadecane-7,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.662724092307693 |
| Inchi | InChI=1S/C20H26O6/c1-11-8-14(21)17(22)19(2,3)6-4-16-20(26-16)13(11)9-15(25-18(20)23)12-5-7-24-10-12/h5,7,10-11,13-16,21H,4,6,8-9H2,1-3H3/t11-,13+,14+,15-,16+,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C(=O)C(CC[C@H]2[C@]3([C@H]1C[C@@H](OC3=O)C4=COC=C4)O2)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:cmaup_ingredients