(1R,4S,8S,9S,10S)-9-[2-(furan-3-yl)ethyl]-9,10-dihydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID: 101306752
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,8S,9S,10S)-9-[2-(furan-3-yl)ethyl]-9,10-dihydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FJNCXZZQNBKEJT-LIFSKISDSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.381 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.239 |
| Compound Name | (1R,4S,8S,9S,10S)-9-[2-(furan-3-yl)ethyl]-9,10-dihydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5253218000000004 |
| Inchi | InChI=1S/C20H28O5/c1-17-7-4-8-18(2)15(17)14(25-16(17)21)11-19(3,22)20(18,23)9-5-13-6-10-24-12-13/h6,10,12,14-15,22-23H,4-5,7-9,11H2,1-3H3/t14-,15?,17+,18+,19+,20+/m1/s1 |
| Smiles | C[C@]12CCC[C@]3(C1[C@@H](C[C@]([C@@]3(CCC4=COC=C4)O)(C)O)OC2=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all